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

• ChemBase ID: 308331
• Molecular Formular: C8H15NO2
• Molecular Mass: 157.2102
• Monoisotopic Mass: 157.11027873
• SMILES: [C@@H]1(C(=O)O)[C@@H](C(C)C)CNC1
• 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+/m1/s1
• InChIKey: NQULSPPHDFWDLL-RQJHMYQMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-4-(propan-2-yl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3R,4R)-4-isopropylpyrrolidine-3-carboxylic acid
• Synonyms: rac-(3R,4R)-4-isopropyl-3-pyrrolidinecarboxylic acid

Database IDs

• CAS Number: 261896-36-0
• MDL Number: MFCD15142765

CALCULATED PROPERTIES

• 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