tert-butyl 3-ethynyl-3-hydroxyazetidine-1-carboxylate

• ChemBase ID: 246578
• Molecular Formular: C10H15NO3
• Molecular Mass: 197.231
• Monoisotopic Mass: 197.10519335
• SMILES: N1(C(=O)OC(C)(C)C)CC(C#C)(C1)O
• Canonical SMILES: C#CC1(O)CN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C10H15NO3/c1-5-10(13)6-11(7-10)8(12)14-9(2,3)4/h1,13H,6-7H2,2-4H3
• InChIKey: VAWFBGXKDDJABY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-ethynyl-3-hydroxyazetidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-ethynyl-3-hydroxyazetidine-1-carboxylate
• Synonyms: tert-butyl 3-ethynyl-3-hydroxyazetidine-1-carboxylate

Database IDs

• MDL Number: MFCD21324699
• PubChem SID: 164302488
• PubChem CID: 65921280

CALCULATED PROPERTIES

• Acid pKa: 12.680032
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.44030643
• LogD (pH = 7.4): 0.4403042
• Log P: 0.44030645
• Molar Refractivity: 51.1518 cm^3
• Polarizability: 19.889425 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.604

Product Information

• Purity: 95%