1-cyclopentyl-5-oxopyrrolidine-3-carboxylic acid

• ChemBase ID: 16625
• Molecular Formular: C10H15NO3
• Molecular Mass: 197.231
• Monoisotopic Mass: 197.10519335
• SMILES: N1(C2CCCC2)CC(CC1=O)C(=O)O
• Canonical SMILES: OC(=O)C1CC(=O)N(C1)C1CCCC1
• InChI: InChI=1S/C10H15NO3/c12-9-5-7(10(13)14)6-11(9)8-3-1-2-4-8/h7-8H,1-6H2,(H,13,14)
• InChIKey: DZQZKPNTCXAUKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopentyl-5-oxopyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 1-cyclopentyl-5-oxopyrrolidine-3-carboxylic acid
• Synonyms: 1-cyclopentyl-5-oxopyrrolidine-3-carboxylic acid; 1-Cyclopentyl-5-oxo-pyrrolidine-3-carboxylic acid

Database IDs

• CAS Number: 696647-78-6
• MDL Number: MFCD03834528
• PubChem SID: 160979932
• PubChem CID: 4777956

CALCULATED PROPERTIES

• Acid pKa: 4.39483
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7589378
• LogD (pH = 7.4): -2.5145643
• Log P: 0.3774206
• Molar Refractivity: 49.6537 cm^3
• Polarizability: 19.479185 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 136 - 138°C
• Hydrophobicity(logP): 1.098

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%