1-(cyclopropylmethyl)-5-oxopyrrolidine-3-carboxylic acid

• ChemBase ID: 255480
• Molecular Formular: C9H13NO3
• Molecular Mass: 183.20442
• Monoisotopic Mass: 183.08954328
• SMILES: N1(C(=O)CC(C1)C(=O)O)CC1CC1
• Canonical SMILES: OC(=O)C1CN(C(=O)C1)CC1CC1
• InChI: InChI=1S/C9H13NO3/c11-8-3-7(9(12)13)5-10(8)4-6-1-2-6/h6-7H,1-5H2,(H,12,13)
• InChIKey: ZYOBEVSXRVFHEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(cyclopropylmethyl)-5-oxopyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 1-(cyclopropylmethyl)-5-oxopyrrolidine-3-carboxylic acid
• Synonyms: 1-(cyclopropylmethyl)-5-oxopyrrolidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD07379775
• PubChem SID: 164311390
• PubChem CID: 16784378

CALCULATED PROPERTIES

• Acid pKa: 4.306668
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4150116
• LogD (pH = 7.4): -3.1548347
• Log P: -0.19670399
• Molar Refractivity: 45.1825 cm^3
• Polarizability: 17.65538 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.689

Product Information

• Purity: 95%