1-(2-methylpropyl)pyrrolidine-2-carboxylic acid

• ChemBase ID: 255936
• Molecular Formular: C9H17NO2
• Molecular Mass: 171.23678
• Monoisotopic Mass: 171.12592879
• SMILES: N1(C(C(=O)O)CCC1)CC(C)C
• Canonical SMILES: CC(CN1CCCC1C(=O)O)C
• InChI: InChI=1S/C9H17NO2/c1-7(2)6-10-5-3-4-8(10)9(11)12/h7-8H,3-6H2,1-2H3,(H,11,12)
• InChIKey: FVHTZNQHKOBGHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methylpropyl)pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: 1-(2-methylpropyl)pyrrolidine-2-carboxylic acid
• Synonyms: 1-(2-methylpropyl)pyrrolidine-2-carboxylic acid

Database IDs

• MDL Number: MFCD08445113
• PubChem SID: 164311846
• PubChem CID: 16228533

CALCULATED PROPERTIES

• Acid pKa: 2.0006506
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2006764
• LogD (pH = 7.4): -1.2006345
• Log P: -1.2005936
• Molar Refractivity: 47.1032 cm^3
• Polarizability: 18.621471 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.08

Product Information

• Purity: 95%