tert-butyl N-(1-hydroxy-4,4-dimethylpentan-3-yl)carbamate

• ChemBase ID: 806613
• Molecular Formular: C12H25NO3
• Molecular Mass: 231.3318
• Monoisotopic Mass: 231.18344367
• SMILES: N(C(=O)OC(C)(C)C)C(C(C)(C)C)CCO
• Canonical SMILES: OCCC(C(C)(C)C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C12H25NO3/c1-11(2,3)9(7-8-14)13-10(15)16-12(4,5)6/h9,14H,7-8H2,1-6H3,(H,13,15)
• InChIKey: GWNITSXTIFUCSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(1-hydroxy-4,4-dimethylpentan-3-yl)carbamate
• IUPAC Traditional name: tert-butyl N-(1-hydroxy-4,4-dimethylpentan-3-yl)carbamate
• Synonyms: [1-(2-HYDROXY-ETHYL)-2,2-DIMETHYL-PROPYL]-CARBAMIC ACID TERT-BUTYL ESTER

Database IDs

• CAS Number: 892874-24-7

CALCULATED PROPERTIES

• Acid pKa: 15.124903
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.9185673
• LogD (pH = 7.4): 1.9185673
• Log P: 1.9185673
• Molar Refractivity: 63.762 cm^3
• Polarizability: 25.361443 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%