tert-butyl (2S)-2-(hydroxymethyl)azetidine-1-carboxylate

• ChemBase ID: 64044
• Molecular Formular: C9H17NO3
• Molecular Mass: 187.23618
• Monoisotopic Mass: 187.12084341
• SMILES: N1(C(=O)OC(C)(C)C)CC[C@H]1CO
• Canonical SMILES: OC[C@@H]1CCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C9H17NO3/c1-9(2,3)13-8(12)10-5-4-7(10)6-11/h7,11H,4-6H2,1-3H3/t7-/m0/s1
• InChIKey: XIRUXUKRGUFEKC-ZETCQYMHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (2S)-2-(hydroxymethyl)azetidine-1-carboxylate
• IUPAC Traditional name: tert-butyl (2S)-2-(hydroxymethyl)azetidine-1-carboxylate
• Synonyms: (S)-1-Boc-2-azetidinemethanol

Database IDs

• CAS Number: 161511-85-9
• MDL Number: MFCD03093620
• PubChem SID: 162029783
• PubChem CID: 10511797

CALCULATED PROPERTIES

• Acid pKa: 15.087997
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.34841445
• LogD (pH = 7.4): 0.34841442
• Log P: 0.34841445
• Molar Refractivity: 48.5474 cm^3
• Polarizability: 19.142935 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%