ChemFOnt: Showing chemical card for (R)-2-(4-(Tert-butoxycarbonyl)morpholin-3-yl)acetic acid (CFc000226911)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:51:33 UTC

Chemfont ID

CFc000226911

Molecule Identification

Common Name

(R)-2-(4-(Tert-butoxycarbonyl)morpholin-3-yl)acetic acid

Definition

859155-89-8 belongs to the class of organic compounds known as morpholine carboxylic acids. These are heterocyclic compounds containing a morpholine ring substituted by one or more carboxylic acid groups. Based on a literature review very few articles have been published on 859155-89-8.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(R)-2-(4-(Tert-butoxycarbonyl)morpholin-3-yl)acetate	Generator

Chemical Formula

C₁₁H₁₉NO₅

Average Molecular Weight

245.275

Monoisotopic Molecular Weight

245.126322716

IUPAC Name

2-{4-[(tert-butoxy)carbonyl]morpholin-3-yl}acetic acid

Traditional Name

[4-(tert-butoxycarbonyl)morpholin-3-yl]acetic acid

CAS Registry Number

Not Available

SMILES

CC(C)(C)OC(=O)N1CCOCC1CC(O)=O

InChI Identifier

InChI=1S/C11H19NO5/c1-11(2,3)17-10(15)12-4-5-16-7-8(12)6-9(13)14/h8H,4-7H2,1-3H3,(H,13,14)

InChI Key

QVOPNRRQHPWQMF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as morpholine carboxylic acids. These are heterocyclic compounds containing a morpholine ring substituted by one or more carboxylic acid groups.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Oxazinanes

Sub Class

Morpholines

Direct Parent

Morpholine carboxylic acids

Alternative Parents

Substituents

Morpholine-4-carboxylic acid
Carbamic acid ester
Carboxylic acid derivative
Carboxylic acid
Dialkyl ether
Ether
Monocarboxylic acid or derivatives
Azacycle
Oxacycle
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	65 g/L	ALOGPS
logP	0.76	ALOGPS
logP	0.65	ChemAxon
logS	-0.58	ALOGPS
pKa (Strongest Acidic)	4.35	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	76.07 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	59.22 m³·mol⁻¹	ChemAxon
Polarizability	24.8 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

11423414

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

22487663

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for (R)-2-(4-(Tert-butoxycarbonyl)morpholin-3-yl)acetic acid (CFc000226911)

MOL for CFc000226911 ((R)-2-(4-(Tert-butoxycarbonyl)morpholin-3-yl)acetic acid)

3D MOL for CFc000226911 ((R)-2-(4-(Tert-butoxycarbonyl)morpholin-3-yl)acetic acid)

3D SDF for CFc000226911 ((R)-2-(4-(Tert-butoxycarbonyl)morpholin-3-yl)acetic acid)

3D-SDF for CFc000226911 ((R)-2-(4-(Tert-butoxycarbonyl)morpholin-3-yl)acetic acid)

PDB for CFc000226911 ((R)-2-(4-(Tert-butoxycarbonyl)morpholin-3-yl)acetic acid)

3D PDB for CFc000226911 ((R)-2-(4-(Tert-butoxycarbonyl)morpholin-3-yl)acetic acid)

SMILES for CFc000226911 ((R)-2-(4-(Tert-butoxycarbonyl)morpholin-3-yl)acetic acid)

INCHI for CFc000226911 ((R)-2-(4-(Tert-butoxycarbonyl)morpholin-3-yl)acetic acid)

Structure for CFc000226911 ((R)-2-(4-(Tert-butoxycarbonyl)morpholin-3-yl)acetic acid)

3D Structure for CFc000226911 ((R)-2-(4-(Tert-butoxycarbonyl)morpholin-3-yl)acetic acid)