(3R,4S)-4-methoxy-1-(3-methylbutyl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 37526
• Molecular Formular: C11H21NO3
• Molecular Mass: 215.28934
• Monoisotopic Mass: 215.15214354
• SMILES: C1[C@H]([C@@H](CN1CCC(C)C)C(=O)O)OC
• Canonical SMILES: CO[C@@H]1CN(C[C@H]1C(=O)O)CCC(C)C
• InChI: InChI=1S/C11H21NO3/c1-8(2)4-5-12-6-9(11(13)14)10(7-12)15-3/h8-10H,4-7H2,1-3H3,(H,13,14)/t9-,10-/m1/s1
• InChIKey: WTYCKEDMVMFJST-NXEZZACHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-4-methoxy-1-(3-methylbutyl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3R,4S)-4-methoxy-1-(3-methylbutyl)pyrrolidine-3-carboxylic acid
• Synonyms: rac-(3R,4S)-4-methoxy-1-(3-methylbutyl)pyrrolidine-3-carboxylic acid; (3R,4S)-4-Methoxy-1-(3-methylbutyl)pyrrolidine-3-carboxylic acid

Database IDs

• CAS Number: 1186648-06-5
• MDL Number: MFCD12028194
• PubChem SID: 161000833
• PubChem CID: 25220561

CALCULATED PROPERTIES

• Acid pKa: 3.771508
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4273256
• LogD (pH = 7.4): -1.4215217
• Log P: -1.4211754
• Molar Refractivity: 57.9959 cm^3
• Polarizability: 23.008774 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false