tert-butyl N-[1-(4-chlorophenyl)-3-hydroxypropyl]carbamate

• ChemBase ID: 812211
• Molecular Formular: C14H20ClNO3
• Molecular Mass: 285.7665
• Monoisotopic Mass: 285.11317119
• SMILES: N(C(=O)OC(C)(C)C)C(CCO)c1ccc(cc1)Cl
• Canonical SMILES: OCCC(c1ccc(cc1)Cl)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C14H20ClNO3/c1-14(2,3)19-13(18)16-12(8-9-17)10-4-6-11(15)7-5-10/h4-7,12,17H,8-9H2,1-3H3,(H,16,18)
• InChIKey: RDWWIQVAGHYANA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[1-(4-chlorophenyl)-3-hydroxypropyl]carbamate
• IUPAC Traditional name: tert-butyl N-[1-(4-chlorophenyl)-3-hydroxypropyl]carbamate
• Synonyms: [1-(4-CHLORO-PHENYL)-3-HYDROXY-PROPYL]-CARBAMIC ACID TERT-BUTYL ESTER

CALCULATED PROPERTIES

• Acid pKa: 13.469882
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.6247811
• LogD (pH = 7.4): 2.624781
• Log P: 2.6247811
• Molar Refractivity: 75.0371 cm^3
• Polarizability: 29.466892 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%