tert-butyl 3-hydroxy-3-methylazetidine-1-carboxylate

• ChemBase ID: 286507
• Molecular Formular: C9H17NO3
• Molecular Mass: 187.23618
• Monoisotopic Mass: 187.12084341
• SMILES: N1(C(=O)OC(C)(C)C)CC(C1)(O)C
• Canonical SMILES: O=C(N1CC(C1)(C)O)OC(C)(C)C
• InChI: InChI=1S/C9H17NO3/c1-8(2,3)13-7(11)10-5-9(4,12)6-10/h12H,5-6H2,1-4H3
• InChIKey: DBJZEDYSQQXOOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-hydroxy-3-methylazetidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-hydroxy-3-methylazetidine-1-carboxylate
• Synonyms: tert-butyl 3-hydroxy-3-methylazetidine-1-carboxylate

Database IDs

• CAS Number: 1104083-23-9
• MDL Number: MFCD16037112
• PubChem SID: 180672038
• PubChem CID: 54751705

CALCULATED PROPERTIES

• Acid pKa: 14.495517
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.56903136
• LogD (pH = 7.4): 0.56903136
• Log P: 0.56903136
• Molar Refractivity: 48.3202 cm^3
• Polarizability: 19.142935 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89 - 91°C
• Hydrophobicity(logP): 1.833

Product Information

• Purity: 95%; 95+%