ChemFOnt: Showing chemical card for [(pyrrolidin-1-yl)methyl]carbamic acid (CFc000125759)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:52:42 UTC

Chemfont ID

CFc000125759

Molecule Identification

Common Name

[(pyrrolidin-1-yl)methyl]carbamic acid

Definition

SCHEMBL2755861 belongs to the class of organic compounds known as n-alkylpyrrolidines. N-alkylpyrrolidines are compounds containing a pyrrolidine moiety that is substituted at the N1-position with an alkyl group. Pyrrolidine is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms. Based on a literature review very few articles have been published on SCHEMBL2755861.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₆H₁₂N₂O₂

Average Molecular Weight

144.174

Monoisotopic Molecular Weight

144.089877634

IUPAC Name

[(pyrrolidin-1-yl)methyl]carbamic acid

Traditional Name

pyrrolidin-1-ylmethylcarbamic acid

CAS Registry Number

Not Available

SMILES

OC(=O)NCN1CCCC1

InChI Identifier

InChI=1S/C6H12N2O2/c9-6(10)7-5-8-3-1-2-4-8/h7H,1-5H2,(H,9,10)

InChI Key

BMQCLTKMRIJGQX-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-alkylpyrrolidines. N-alkylpyrrolidines are compounds containing a pyrrolidine moiety that is substituted at the N1-position with an alkyl group. Pyrrolidine is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyrrolidines

Sub Class

N-alkylpyrrolidines

Direct Parent

N-alkylpyrrolidines

Alternative Parents

Substituents

N-alkylpyrrolidine
Tertiary amine
Carbamic acid derivative
Carbamic acid
Azacycle
Organic nitrogen compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Amine
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0145350)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	138 g/L	ALOGPS
logP	-1.9	ALOGPS
logP	-2.5	ChemAxon
logS	-0.02	ALOGPS
pKa (Strongest Acidic)	3.38	ChemAxon
pKa (Strongest Basic)	7.87	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	52.57 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	36.59 m³·mol⁻¹	ChemAxon
Polarizability	14.82 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0145350

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

58787603

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for [(pyrrolidin-1-yl)methyl]carbamic acid (CFc000125759)

MOL for CFc000125759 ([(pyrrolidin-1-yl)methyl]carbamic acid)

3D MOL for CFc000125759 ([(pyrrolidin-1-yl)methyl]carbamic acid)

3D SDF for CFc000125759 ([(pyrrolidin-1-yl)methyl]carbamic acid)

3D-SDF for CFc000125759 ([(pyrrolidin-1-yl)methyl]carbamic acid)

PDB for CFc000125759 ([(pyrrolidin-1-yl)methyl]carbamic acid)

3D PDB for CFc000125759 ([(pyrrolidin-1-yl)methyl]carbamic acid)

SMILES for CFc000125759 ([(pyrrolidin-1-yl)methyl]carbamic acid)

INCHI for CFc000125759 ([(pyrrolidin-1-yl)methyl]carbamic acid)

Structure for CFc000125759 ([(pyrrolidin-1-yl)methyl]carbamic acid)

3D Structure for CFc000125759 ([(pyrrolidin-1-yl)methyl]carbamic acid)