tert-butyl N-[1-(hydroxymethyl)cyclobutyl]carbamate

• ChemBase ID: 38119
• Molecular Formular: C10H19NO3
• Molecular Mass: 201.26276
• Monoisotopic Mass: 201.13649347
• SMILES: C1CCC1(CO)NC(=O)OC(C)(C)C
• Canonical SMILES: OCC1(CCC1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C10H19NO3/c1-9(2,3)14-8(13)11-10(7-12)5-4-6-10/h12H,4-7H2,1-3H3,(H,11,13)
• InChIKey: CLRGYDRXIYIAHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[1-(hydroxymethyl)cyclobutyl]carbamate
• IUPAC Traditional name: tert-butyl N-[1-(hydroxymethyl)cyclobutyl]carbamate
• Synonyms: tert-Butyl [1-(hydroxymethyl)cyclobutyl]carbamate; tert-Butyl (1-(hydroxymethyl)cyclobutyl)carbamate

Database IDs

• CAS Number: 1142211-17-3
• MDL Number: MFCD12028429
• PubChem SID: 161001426
• PubChem CID: 25220830

CALCULATED PROPERTIES

• Acid pKa: 14.140325
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.0104384
• LogD (pH = 7.4): 1.0104383
• Log P: 1.0104384
• Molar Refractivity: 52.7859 cm^3
• Polarizability: 20.97339 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%