(3S,4S)-4-(2-methylpropyl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 799483
• Molecular Formular: C9H17NO2
• Molecular Mass: 171.23678
• Monoisotopic Mass: 171.12592879
• SMILES: N1C[C@H]([C@@H](C1)CC(C)C)C(=O)O
• Canonical SMILES: CC(C[C@@H]1CNC[C@H]1C(=O)O)C
• InChI: InChI=1S/C9H17NO2/c1-6(2)3-7-4-10-5-8(7)9(11)12/h6-8,10H,3-5H2,1-2H3,(H,11,12)/t7-,8-/m1/s1
• InChIKey: WPLPJEWZNOILAV-HTQZYQBOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-(2-methylpropyl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4S)-4-(2-methylpropyl)pyrrolidine-3-carboxylic acid
• Synonyms: (3S,4S)-4-isobutylpyrrolidine-3-carboxylic acid

Database IDs

• CAS Number: 261896-40-6

CALCULATED PROPERTIES

• Acid pKa: 3.9795702
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.3494581
• LogD (pH = 7.4): -1.3389487
• Log P: -1.3389843
• Molar Refractivity: 46.5425 cm^3
• Polarizability: 18.621471 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: >97%ee