ethyl (3S,4R)-1-methyl-4-phenylpyrrolidine-3-carboxylate

• ChemBase ID: 54252
• Molecular Formular: C14H19NO2
• Molecular Mass: 233.30616
• Monoisotopic Mass: 233.14157885
• SMILES: [C@@H]1([C@H](C(=O)OCC)CN(C1)C)c1ccccc1
• Canonical SMILES: CCOC(=O)[C@@H]1CN(C[C@H]1c1ccccc1)C
• InChI: InChI=1S/C14H19NO2/c1-3-17-14(16)13-10-15(2)9-12(13)11-7-5-4-6-8-11/h4-8,12-13H,3,9-10H2,1-2H3/t12-,13+/m0/s1
• InChIKey: JASVXEYIDKFYPJ-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (3S,4R)-1-methyl-4-phenylpyrrolidine-3-carboxylate
• IUPAC Traditional name: ethyl (3S,4R)-1-methyl-4-phenylpyrrolidine-3-carboxylate
• Synonyms: (3S,4R)-Ethyl 1-methyl-4-phenylpyrrolidine-3-carboxylate

Database IDs

• MDL Number: MFCD18384859
• PubChem SID: 162059015
• PubChem CID: 56604485

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.0825864
• LogD (pH = 7.4): 0.60762495
• Log P: 1.9760977
• Molar Refractivity: 67.6993 cm^3
• Polarizability: 26.623085 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%