tert-butyl N-[(2S)-4-chloro-3-oxo-1-phenylbutan-2-yl]carbamate

• ChemBase ID: 180143
• Molecular Formular: C15H20ClNO3
• Molecular Mass: 297.7772
• Monoisotopic Mass: 297.11317119
• SMILES: C(=O)(N[C@H](C(=O)CCl)Cc1ccccc1)OC(C)(C)C
• Canonical SMILES: ClCC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C15H20ClNO3/c1-15(2,3)20-14(19)17-12(13(18)10-16)9-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H,17,19)/t12-/m0/s1
• InChIKey: JAKDNFBATYIEIE-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(2S)-4-chloro-3-oxo-1-phenylbutan-2-yl]carbamate
• IUPAC Traditional name: tert-butyl N-[(2S)-4-chloro-3-oxo-1-phenylbutan-2-yl]carbamate
• Synonyms: (3S)-3-(N-Boc-amino)-1-chloro-4-phenyl-2-butanone

Database IDs

• CAS Number: 102123-74-0
• PubChem SID: 164236053
• PubChem CID: 9926241

CALCULATED PROPERTIES

• Acid pKa: 13.16081
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4366817
• LogD (pH = 7.4): 3.436681
• Log P: 3.4366817
• Molar Refractivity: 78.2936 cm^3
• Polarizability: 30.7196 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true