tert-butyl 4-(3-hydroxyazetidin-1-yl)piperidine-1-carboxylate

• ChemBase ID: 270290
• Molecular Formular: C13H24N2O3
• Molecular Mass: 256.34126
• Monoisotopic Mass: 256.17869264
• SMILES: C(=O)(N1CCC(N2CC(C2)O)CC1)OC(C)(C)C
• Canonical SMILES: OC1CN(C1)C1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C13H24N2O3/c1-13(2,3)18-12(17)14-6-4-10(5-7-14)15-8-11(16)9-15/h10-11,16H,4-9H2,1-3H3
• InChIKey: SXDVUGNDCYIHNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(3-hydroxyazetidin-1-yl)piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(3-hydroxyazetidin-1-yl)piperidine-1-carboxylate
• Synonyms: tert-butyl 4-(3-hydroxyazetidin-1-yl)piperidine-1-carboxylate

Database IDs

• MDL Number: MFCD17480367
• PubChem SID: 164326200
• PubChem CID: 50986422

CALCULATED PROPERTIES

• Acid pKa: 14.79269
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2666363
• LogD (pH = 7.4): 0.14687416
• Log P: 0.31526083
• Molar Refractivity: 69.1331 cm^3
• Polarizability: 27.285583 Å^3
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 91 - 93°C
• Hydrophobicity(logP): 1.397

Product Information

• Purity: 95%