methyl (2S,4S)-4-[4-(butan-2-yl)phenoxy]pyrrolidine-2-carboxylate

• ChemBase ID: 21341
• Molecular Formular: C16H23NO3
• Molecular Mass: 277.35872
• Monoisotopic Mass: 277.1677936
• SMILES: N1[C@H](C(=O)OC)C[C@H](Oc2ccc(cc2)C(CC)C)C1
• Canonical SMILES: CCC(c1ccc(cc1)O[C@@H]1CN[C@@H](C1)C(=O)OC)C
• InChI: InChI=1S/C16H23NO3/c1-4-11(2)12-5-7-13(8-6-12)20-14-9-15(17-10-14)16(18)19-3/h5-8,11,14-15,17H,4,9-10H2,1-3H3/t11?,14-,15-/m0/s1
• InChIKey: PGHCKCNUMSMUDW-CNSWMUILSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,4S)-4-[4-(butan-2-yl)phenoxy]pyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S,4S)-4-[4-(sec-butyl)phenoxy]pyrrolidine-2-carboxylate
• Synonyms: Methyl (2S,4S)-4-[4-(sec-butyl)phenoxy]-2-pyrrolidinecarboxylate

Database IDs

• MDL Number: MFCD08688199
• PubChem SID: 160984648
• PubChem CID: 45075613

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8451918
• LogD (pH = 7.4): 2.8680723
• Log P: 2.9247844
• Molar Refractivity: 77.203 cm^3
• Polarizability: 30.902132 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false