tert-butyl N-[(1s,3s)-3-(hydroxymethyl)cyclobutyl]carbamate

• ChemBase ID: 63472
• Molecular Formular: C10H19NO3
• Molecular Mass: 201.26276
• Monoisotopic Mass: 201.13649347
• SMILES: C1[C@@H](C[C@@H]1NC(=O)OC(C)(C)C)CO
• Canonical SMILES: OC[C@@H]1C[C@@H](C1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C10H19NO3/c1-10(2,3)14-9(13)11-8-4-7(5-8)6-12/h7-8,12H,4-6H2,1-3H3,(H,11,13)/t7-,8+
• InChIKey: PCPNTJQMXAHNOA-OCAPTIKFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(1s,3s)-3-(hydroxymethyl)cyclobutyl]carbamate
• IUPAC Traditional name: tert-butyl N-[(1s,3s)-3-(hydroxymethyl)cyclobutyl]carbamate
• Synonyms: tert-Butyl N-[3-(hydroxymethyl)cyclobutyl]carbamate

Database IDs

• CAS Number: 142733-64-0
• MDL Number: MFCD08436074
• PubChem SID: 162029211
• PubChem CID: 22408683

CALCULATED PROPERTIES

• Acid pKa: 14.986256
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.7050659
• LogD (pH = 7.4): 0.7050659
• Log P: 0.7050659
• Molar Refractivity: 53.0043 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%