3-methylpyrrolidine-3-carboxylic acid

• ChemBase ID: 308516
• Molecular Formular: C6H11NO2
• Molecular Mass: 129.15704
• Monoisotopic Mass: 129.0789786
• SMILES: C1(C(=O)O)(CNCC1)C
• Canonical SMILES: OC(=O)C1(C)CNCC1
• InChI: InChI=1S/C6H11NO2/c1-6(5(8)9)2-3-7-4-6/h7H,2-4H2,1H3,(H,8,9)
• InChIKey: JXNPHMVNQPDXQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methylpyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 3-methylpyrrolidine-3-carboxylic acid
• Synonyms: 3-methyl-3-pyrrolidinecarboxylic acid

Database IDs

• CAS Number: 885953-27-5
• MDL Number: MFCD05663313

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.3297567
• LogD (pH = 7.4): -2.3240135
• Log P: -2.3241024
• Molar Refractivity: 32.8213 cm^3
• Polarizability: 13.120767 Å^3
• Polar Surface Area: 49.33 Å^2