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

• ChemBase ID: 280332
• Molecular Formular: C16H25NO4
• Molecular Mass: 295.374
• Monoisotopic Mass: 295.17835829
• SMILES: [C@H](NC(=O)OCC)([C@H](C(C)C)CO)c1ccc(cc1)OC
• Canonical SMILES: CCOC(=O)N[C@@H]([C@H](C(C)C)CO)c1ccc(cc1)OC
• InChI: InChI=1S/C16H25NO4/c1-5-21-16(19)17-15(14(10-18)11(2)3)12-6-8-13(20-4)9-7-12/h6-9,11,14-15,18H,5,10H2,1-4H3,(H,17,19)/t14-,15+/m0/s1
• InChIKey: QSKZFQYUBXZGPJ-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09802229
• PubChem SID: 180665863
• PubChem CID: 25324087

CALCULATED PROPERTIES

• Acid pKa: 14.152098
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.3768249
• LogD (pH = 7.4): 2.3768246
• Log P: 2.3768249
• Molar Refractivity: 81.2045 cm^3
• Polarizability: 31.943705 Å^3
• Polar Surface Area: 67.79 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.882

Product Information

• Purity: 95%