(3S,4S)-4-(propan-2-yl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 799485
• Molecular Formular: C8H15NO2
• Molecular Mass: 157.2102
• Monoisotopic Mass: 157.11027873
• SMILES: N1C[C@H]([C@@H](C1)C(C)C)C(=O)O
• Canonical SMILES: CC([C@@H]1CNC[C@H]1C(=O)O)C
• InChI: InChI=1S/C8H15NO2/c1-5(2)6-3-9-4-7(6)8(10)11/h5-7,9H,3-4H2,1-2H3,(H,10,11)/t6-,7+/m0/s1
• InChIKey: NQULSPPHDFWDLL-NKWVEPMBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-(propan-2-yl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4S)-4-isopropylpyrrolidine-3-carboxylic acid
• Synonyms: (3S,4S)-4-isopropylpyrrolidine-3-carboxylic acid

Database IDs

• CAS Number: 1049980-59-7

CALCULATED PROPERTIES

• Acid pKa: 3.9257166
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.7928032
• LogD (pH = 7.4): -1.7835026
• Log P: -1.7835408
• Molar Refractivity: 41.9415 cm^3
• Polarizability: 16.785397 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: >97%ee