tert-butyl 2-(hydroxymethyl)-2-methylazetidine-1-carboxylate

• ChemBase ID: 247007
• Molecular Formular: C10H19NO3
• Molecular Mass: 201.26276
• Monoisotopic Mass: 201.13649347
• SMILES: C(=O)(N1C(CC1)(CO)C)OC(C)(C)C
• Canonical SMILES: OCC1(C)CCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C10H19NO3/c1-9(2,3)14-8(13)11-6-5-10(11,4)7-12/h12H,5-7H2,1-4H3
• InChIKey: HDLNVUDUBFGJEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-(hydroxymethyl)-2-methylazetidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 2-(hydroxymethyl)-2-methylazetidine-1-carboxylate
• Synonyms: tert-butyl 2-(hydroxymethyl)-2-methylazetidine-1-carboxylate

Database IDs

• MDL Number: MFCD20257490
• PubChem SID: 164302917
• PubChem CID: 71758129

CALCULATED PROPERTIES

• Acid pKa: 14.756154
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.6289911
• LogD (pH = 7.4): 0.62899107
• Log P: 0.6289911
• Molar Refractivity: 53.1856 cm^3
• Polarizability: 20.97339 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.627

Product Information

• Purity: 95%