tert-butyl N-[3-(tert-butoxy)-1-(hydroxymethyl)cyclopentyl]carbamate

• ChemBase ID: 812200
• Molecular Formular: C15H29NO4
• Molecular Mass: 287.39506
• Monoisotopic Mass: 287.20965841
• SMILES: N(C(=O)OC(C)(C)C)C1(CC(CC1)OC(C)(C)C)CO
• Canonical SMILES: OCC1(CCC(C1)OC(C)(C)C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C15H29NO4/c1-13(2,3)19-11-7-8-15(9-11,10-17)16-12(18)20-14(4,5)6/h11,17H,7-10H2,1-6H3,(H,16,18)
• InChIKey: JLMZZAACBCHRTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[3-(tert-butoxy)-1-(hydroxymethyl)cyclopentyl]carbamate
• IUPAC Traditional name: tert-butyl N-[3-(tert-butoxy)-1-(hydroxymethyl)cyclopentyl]carbamate
• Synonyms: (3-TERT-BUTOXY-1-HYDROXYMETHYL-CYCLOPENTYL)-CARBAMIC ACID TERT-BUTYL ESTER

CALCULATED PROPERTIES

• Acid pKa: 14.175732
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6925807
• LogD (pH = 7.4): 1.6925807
• Log P: 1.6925807
• Molar Refractivity: 77.5696 cm^3
• Polarizability: 30.863976 Å^3
• Polar Surface Area: 67.79 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%