methyl (3R)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate

• ChemBase ID: 52604
• Molecular Formular: C14H17NO3
• Molecular Mass: 247.28968
• Monoisotopic Mass: 247.12084341
• SMILES: [C@@H]1(CN(C(=O)C1)[C@@H](c1ccccc1)C)C(=O)OC
• Canonical SMILES: COC(=O)[C@H]1CN(C(=O)C1)[C@@H](c1ccccc1)C
• InChI: InChI=1S/C14H17NO3/c1-10(11-6-4-3-5-7-11)15-9-12(8-13(15)16)14(17)18-2/h3-7,10,12H,8-9H2,1-2H3/t10-,12-/m1/s1
• InChIKey: BENQIPNJLDAXAT-ZYHUDNBSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (3R)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate
• IUPAC Traditional name: methyl (3R)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate
• Synonyms: (R)-Methyl 5-oxo-1-[(R)-1-phenylethyl]pyrrolidine-3-carboxylate

Database IDs

• CAS Number: 99735-45-2
• MDL Number: MFCD12963552
• PubChem SID: 162057367
• PubChem CID: 11637375

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3096609
• LogD (pH = 7.4): 1.3096609
• Log P: 1.3096609
• Molar Refractivity: 67.041 cm^3
• Polarizability: 26.308695 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%