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

• ChemBase ID: 812201
• Molecular Formular: C11H21NO4
• Molecular Mass: 231.28874
• Monoisotopic Mass: 231.14705816
• SMILES: N(C(=O)OC(C)(C)C)C1(CC(CC1)O)CO
• Canonical SMILES: OCC1(CCC(C1)O)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C11H21NO4/c1-10(2,3)16-9(15)12-11(7-13)5-4-8(14)6-11/h8,13-14H,4-7H2,1-3H3,(H,12,15)
• InChIKey: JZICKPKNTMWZSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 889956-86-9

CALCULATED PROPERTIES

• Acid pKa: 13.990034
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.004505445
• LogD (pH = 7.4): -0.0045055454
• Log P: -0.0045054434
• Molar Refractivity: 59.0128 cm^3
• Polarizability: 23.466265 Å^3
• Polar Surface Area: 78.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%