tert-butyl N-[(2S)-1-iodo-3-phenylpropan-2-yl]carbamate

• ChemBase ID: 162598
• Molecular Formular: C14H20INO2
• Molecular Mass: 361.21857
• Monoisotopic Mass: 361.05387689
• SMILES: C([C@H](NC(=O)OC(C)(C)C)CI)c1ccccc1
• Canonical SMILES: IC[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C14H20INO2/c1-14(2,3)18-13(17)16-12(10-15)9-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H,16,17)/t12-/m0/s1
• InChIKey: OOWACWHUQANTFH-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(2S)-1-iodo-3-phenylpropan-2-yl]carbamate
• IUPAC Traditional name: tert-butyl N-[(2S)-1-iodo-3-phenylpropan-2-yl]carbamate
• Synonyms: N-[(1S)-1-(Iodomethyl)-2-phenylethyl]carbamic Acid 1,1-Dimethylethyl Ester; (S)-N-Boc-α-(iodomethyl)benzeneethanamine

Database IDs

• CAS Number: 154669-56-4
• PubChem SID: 162256733
• PubChem CID: 14941752

CALCULATED PROPERTIES

• Acid pKa: 13.786326
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.063895
• LogD (pH = 7.4): 4.063895
• Log P: 4.063895
• Molar Refractivity: 81.5591 cm^3
• Polarizability: 31.887835 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate
• Apperance: Off-White Solid

DETAILS

Toronto Research Chemicals - B656690

Intermediate in the preparation of (R)-Amphetamine.