1-carbamoyl-4-hydroxypyrrolidine-2-carboxylic acid

• ChemBase ID: 231097
• Molecular Formular: C6H10N2O4
• Molecular Mass: 174.1546
• Monoisotopic Mass: 174.06405681
• SMILES: N1(C(C(=O)O)CC(C1)O)C(=O)N
• Canonical SMILES: OC1CC(N(C1)C(=O)N)C(=O)O
• InChI: InChI=1S/C6H10N2O4/c7-6(12)8-2-3(9)1-4(8)5(10)11/h3-4,9H,1-2H2,(H2,7,12)(H,10,11)
• InChIKey: ZADTVTGLZYNLTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-carbamoyl-4-hydroxypyrrolidine-2-carboxylic acid
• IUPAC Traditional name: 1-carbamoyl-4-hydroxypyrrolidine-2-carboxylic acid
• Synonyms: 1-Carbamoyl-4-hydroxy-pyrrolidine-2-carboxylic acid

Database IDs

• MDL Number: MFCD03960611
• PubChem SID: 164287007
• PubChem CID: 3751852

CALCULATED PROPERTIES

• Acid pKa: 3.6085002
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.8555999
• LogD (pH = 7.4): -5.308497
• Log P: -1.9684423
• Molar Refractivity: 37.6248 cm^3
• Polarizability: 14.790484 Å^3
• Polar Surface Area: 103.86 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 166 - 168°C
• Hydrophobicity(logP): -2.085

Product Information

• Purity: 95%