tert-butyl N-[(2S)-2-(2-fluorophenyl)-2-hydroxyethyl]carbamate

• ChemBase ID: 272655
• Molecular Formular: C13H18FNO3
• Molecular Mass: 255.2853232
• Monoisotopic Mass: 255.12707166
• SMILES: C(=O)(NC[C@H](c1c(F)cccc1)O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NC[C@H](c1ccccc1F)O
• InChI: InChI=1S/C13H18FNO3/c1-13(2,3)18-12(17)15-8-11(16)9-6-4-5-7-10(9)14/h4-7,11,16H,8H2,1-3H3,(H,15,17)/t11-/m1/s1
• InChIKey: SXOGEIANFSVTSL-LLVKDONJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(2S)-2-(2-fluorophenyl)-2-hydroxyethyl]carbamate
• IUPAC Traditional name: tert-butyl N-[(2S)-2-(2-fluorophenyl)-2-hydroxyethyl]carbamate
• Synonyms: tert-butyl N-[(2S)-2-(2-fluorophenyl)-2-hydroxyethyl]carbamate

Database IDs

• MDL Number: MFCD18785455
• PubChem SID: 164328565
• PubChem CID: 52908201

CALCULATED PROPERTIES

• Acid pKa: 13.379203
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.1034787
• LogD (pH = 7.4): 2.1034782
• Log P: 2.1034787
• Molar Refractivity: 65.5833 cm^3
• Polarizability: 25.446644 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.226

Product Information

• Purity: 95%