1-cycloheptyl-5-oxopyrrolidine-3-carboxylic acid

• ChemBase ID: 271296
• Molecular Formular: C12H19NO3
• Molecular Mass: 225.28416
• Monoisotopic Mass: 225.13649347
• SMILES: N1(C(=O)CC(C1)C(=O)O)C1CCCCCC1
• Canonical SMILES: OC(=O)C1CC(=O)N(C1)C1CCCCCC1
• InChI: InChI=1S/C12H19NO3/c14-11-7-9(12(15)16)8-13(11)10-5-3-1-2-4-6-10/h9-10H,1-8H2,(H,15,16)
• InChIKey: DSIJZEFRTBQDCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cycloheptyl-5-oxopyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 1-cycloheptyl-5-oxopyrrolidine-3-carboxylic acid
• Synonyms: 1-cycloheptyl-5-oxopyrrolidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD03834533
• PubChem SID: 164327206
• PubChem CID: 3238408

CALCULATED PROPERTIES

• Acid pKa: 4.5368576
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.25971445
• LogD (pH = 7.4): -1.5123861
• Log P: 1.2665579
• Molar Refractivity: 58.8557 cm^3
• Polarizability: 23.135937 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 165 - 167°C
• Hydrophobicity(logP): 2.216

Product Information

• Purity: 95%