tert-butyl N-[(2S)-1-phenylbut-3-en-2-yl]carbamate

• ChemBase ID: 162526
• Molecular Formular: C15H21NO2
• Molecular Mass: 247.33274
• Monoisotopic Mass: 247.15722892
• SMILES: c1cccc(c1)C[C@@H](C=C)NC(=O)OC(C)(C)C
• Canonical SMILES: C=C[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C15H21NO2/c1-5-13(11-12-9-7-6-8-10-12)16-14(17)18-15(2,3)4/h5-10,13H,1,11H2,2-4H3,(H,16,17)/t13-/m1/s1
• InChIKey: WNAHEVXTGAEKIY-CYBMUJFWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(2S)-1-phenylbut-3-en-2-yl]carbamate
• IUPAC Traditional name: tert-butyl N-[(2S)-1-phenylbut-3-en-2-yl]carbamate
• Synonyms: N-[(1S)-1-(Phenylmethyl)-2-propen-1-yl]carbamic Acid ,1-Dimethylethyl Ester; [(1S)-1-(Phenylmethyl)-2-propenyl]carbamic Acid1,1-Dimethylethyl Ester; (S)-3-Boc-amino-4-phenyl-1-butene

Database IDs

• CAS Number: 107202-43-7
• PubChem SID: 162256661
• PubChem CID: 11064740

CALCULATED PROPERTIES

• Acid pKa: 14.703811
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.6707897
• LogD (pH = 7.4): 3.6707897
• Log P: 3.6707897
• Molar Refractivity: 72.9923 cm^3
• Polarizability: 28.56518 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane
• Apperance: White Solid