tert-butyl 3-hydroxy-3-(pyridin-4-ylmethyl)azetidine-1-carboxylate

• ChemBase ID: 243936
• Molecular Formular: C14H20N2O3
• Molecular Mass: 264.3202
• Monoisotopic Mass: 264.14739251
• SMILES: N1(C(=O)OC(C)(C)C)CC(C1)(Cc1ccncc1)O
• Canonical SMILES: O=C(N1CC(C1)(O)Cc1ccncc1)OC(C)(C)C
• InChI: InChI=1S/C14H20N2O3/c1-13(2,3)19-12(17)16-9-14(18,10-16)8-11-4-6-15-7-5-11/h4-7,18H,8-10H2,1-3H3
• InChIKey: SMYNWZDHNQCITK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-hydroxy-3-(pyridin-4-ylmethyl)azetidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-hydroxy-3-(pyridin-4-ylmethyl)azetidine-1-carboxylate
• Synonyms: tert-butyl 3-hydroxy-3-(pyridin-4-ylmethyl)azetidine-1-carboxylate

Database IDs

• MDL Number: MFCD20864850
• PubChem SID: 164299846
• PubChem CID: 65919828

CALCULATED PROPERTIES

• Acid pKa: 14.043617
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.89193195
• LogD (pH = 7.4): 1.0059586
• Log P: 1.0076853
• Molar Refractivity: 70.7823 cm^3
• Polarizability: 27.811487 Å^3
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.904

Product Information

• Purity: 95%