ChemFOnt: Showing chemical card for L-Proline, 1-acetyl-4-hydroxy-, cis- (CFc000233439)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:03:28 UTC

Chemfont ID

CFc000233439

Molecule Identification

Common Name

L-Proline, 1-acetyl-4-hydroxy-, cis-

Definition

1-acetyl-4-hydroxypyrrolidine-2-carboxylic acid belongs to the class of organic compounds known as n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom. Based on a literature review very few articles have been published on 1-acetyl-4-hydroxypyrrolidine-2-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-Acetyl-4-hydroxypyrrolidine-2-carboxylate	Generator

Chemical Formula

C₇H₁₁NO₄

Average Molecular Weight

173.168

Monoisotopic Molecular Weight

173.068807838

IUPAC Name

1-acetyl-4-hydroxypyrrolidine-2-carboxylic acid

Traditional Name

1-acetyl-4-hydroxypyrrolidine-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC(=O)N1CC(O)CC1C(O)=O

InChI Identifier

InChI=1S/C7H11NO4/c1-4(9)8-3-5(10)2-6(8)7(11)12/h5-6,10H,2-3H2,1H3,(H,11,12)

InChI Key

BAPRUDZDYCKSOQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

N-acyl-alpha amino acids

Alternative Parents

Substituents

N-acyl-alpha-amino acid
Proline or derivatives
N-acylpyrrolidine
Pyrrolidine carboxylic acid
Pyrrolidine carboxylic acid or derivatives
Pyrrolidine
Tertiary carboxylic acid amide
Acetamide
Secondary alcohol
Carboxamide group
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Carboxylic acid
Azacycle
Alcohol
Organic oxide
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Hydrocarbon derivative
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	640 g/L	ALOGPS
logP	-1.4	ALOGPS
logP	-1.6	ChemAxon
logS	0.57	ALOGPS
pKa (Strongest Acidic)	3.69	ChemAxon
pKa (Strongest Basic)	-1.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	77.84 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	38.95 m³·mol⁻¹	ChemAxon
Polarizability	16.38 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

HMDB0255047

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

468812

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

538341

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for L-Proline, 1-acetyl-4-hydroxy-, cis- (CFc000233439)

MOL for CFc000233439 (L-Proline, 1-acetyl-4-hydroxy-, cis-)

3D MOL for CFc000233439 (L-Proline, 1-acetyl-4-hydroxy-, cis-)

3D SDF for CFc000233439 (L-Proline, 1-acetyl-4-hydroxy-, cis-)

3D-SDF for CFc000233439 (L-Proline, 1-acetyl-4-hydroxy-, cis-)

PDB for CFc000233439 (L-Proline, 1-acetyl-4-hydroxy-, cis-)

3D PDB for CFc000233439 (L-Proline, 1-acetyl-4-hydroxy-, cis-)

SMILES for CFc000233439 (L-Proline, 1-acetyl-4-hydroxy-, cis-)

INCHI for CFc000233439 (L-Proline, 1-acetyl-4-hydroxy-, cis-)

Structure for CFc000233439 (L-Proline, 1-acetyl-4-hydroxy-, cis-)

3D Structure for CFc000233439 (L-Proline, 1-acetyl-4-hydroxy-, cis-)