ethyl N-[(1S,2S)-1-(4-methoxyphenyl)-3-oxo-2-(propan-2-yl)propyl]carbamate

• ChemBase ID: 280331
• Molecular Formular: C16H23NO4
• Molecular Mass: 293.35812
• Monoisotopic Mass: 293.16270822
• SMILES: [C@@H]([C@@H](C=O)C(C)C)(NC(=O)OCC)c1ccc(cc1)OC
• Canonical SMILES: CCOC(=O)N[C@@H]([C@H](C(C)C)C=O)c1ccc(cc1)OC
• InChI: InChI=1S/C16H23NO4/c1-5-21-16(19)17-15(14(10-18)11(2)3)12-6-8-13(20-4)9-7-12/h6-11,14-15H,5H2,1-4H3,(H,17,19)/t14-,15+/m0/s1
• InChIKey: VEKULCRPYMVBTR-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl N-[(1S,2S)-1-(4-methoxyphenyl)-3-oxo-2-(propan-2-yl)propyl]carbamate
• IUPAC Traditional name: ethyl N-[(1S,2S)-2-isopropyl-1-(4-methoxyphenyl)-3-oxopropyl]carbamate
• Synonyms: ethyl (1S,2S)-2-formyl-1-(4-methoxyphenyl)-3-methylbutylcarbamate

Database IDs

• MDL Number: MFCD09802228
• PubChem SID: 180665862
• PubChem CID: 25324086

CALCULATED PROPERTIES

• Acid pKa: 13.999079
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6270096
• LogD (pH = 7.4): 2.6270094
• Log P: 2.6270096
• Molar Refractivity: 80.0635 cm^3
• Polarizability: 31.399437 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.076

Product Information

• Purity: 95%