tert-butyl N-{1-[4-(tert-butoxy)phenyl]-3-hydroxypropyl}carbamate

• ChemBase ID: 811785
• Molecular Formular: C18H29NO4
• Molecular Mass: 323.42716
• Monoisotopic Mass: 323.20965841
• SMILES: N(C(=O)OC(C)(C)C)C(CCO)c1ccc(cc1)OC(C)(C)C
• Canonical SMILES: OCCC(c1ccc(cc1)OC(C)(C)C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C18H29NO4/c1-17(2,3)22-14-9-7-13(8-10-14)15(11-12-20)19-16(21)23-18(4,5)6/h7-10,15,20H,11-12H2,1-6H3,(H,19,21)
• InChIKey: DGIIBECNMLSFOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-{1-[4-(tert-butoxy)phenyl]-3-hydroxypropyl}carbamate
• IUPAC Traditional name: tert-butyl N-{1-[4-(tert-butoxy)phenyl]-3-hydroxypropyl}carbamate
• Synonyms: TERT-BUTYL 1-(4-TERT-BUTOXYPHENYL)-3-HYDROXYPROPYLCARBAMATE

CALCULATED PROPERTIES

• Log P: 2.9170249
• Molar Refractivity: 90.5011 cm^3
• Polarizability: 35.62085 Å^3
• Polar Surface Area: 67.79 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 14.283312
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.9170249
• LogD (pH = 7.4): 2.9170249

PROPERTIES

Product Information

• Purity: 98%