1,3-dimethylpyrrolidine-3-carboxylic acid

• ChemBase ID: 30761
• Molecular Formular: C7H13NO2
• Molecular Mass: 143.18362
• Monoisotopic Mass: 143.09462866
• SMILES: C1(C(=O)O)(CN(CC1)C)C
• Canonical SMILES: CN1CCC(C1)(C)C(=O)O
• InChI: InChI=1S/C7H13NO2/c1-7(6(9)10)3-4-8(2)5-7/h3-5H2,1-2H3,(H,9,10)
• InChIKey: NQIXAABODWHHFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethylpyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 1,3-dimethylpyrrolidine-3-carboxylic acid
• Synonyms: 1,3-dimethyl-3-pyrrolidinecarboxylic acid; 1,3-Dimethyl-pyrrolidine-3-carboxylic acid

Database IDs

• CAS Number: 912771-28-9
• MDL Number: MFCD11053199
• PubChem SID: 160994068
• PubChem CID: 43811465

CALCULATED PROPERTIES

• Acid pKa: 3.72515
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.2056963
• LogD (pH = 7.4): -2.200564
• Log P: -2.2001975
• Molar Refractivity: 38.116 cm^3
• Polarizability: 14.9515705 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false