tert-butyl N-[(1S)-1-(3-bromophenyl)ethyl]carbamate

• ChemBase ID: 797935
• Molecular Formular: C13H18BrNO2
• Molecular Mass: 300.19152
• Monoisotopic Mass: 299.05209082
• SMILES: N(C(=O)OC(C)(C)C)[C@@H](C)c1cc(ccc1)Br
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H](c1cccc(c1)Br)C
• InChI: InChI=1S/C13H18BrNO2/c1-9(10-6-5-7-11(14)8-10)15-12(16)17-13(2,3)4/h5-9H,1-4H3,(H,15,16)/t9-/m0/s1
• InChIKey: WWNQMGYJYMXOEU-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(1S)-1-(3-bromophenyl)ethyl]carbamate
• IUPAC Traditional name: tert-butyl N-[(1S)-1-(3-bromophenyl)ethyl]carbamate
• Synonyms: (S)-tert-butyl 1-(3-bromophenyl)ethylcarbamate

Database IDs

• CAS Number: 477312-85-9

CALCULATED PROPERTIES

• Acid pKa: 13.530022
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.7764392
• LogD (pH = 7.4): 3.776439
• Log P: 3.7764392
• Molar Refractivity: 71.446 cm^3
• Polarizability: 27.888979 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%