tert-butyl 4-(azidomethyl)-4-hydroxypiperidine-1-carboxylate

• ChemBase ID: 267229
• Molecular Formular: C11H20N4O3
• Molecular Mass: 256.3015
• Monoisotopic Mass: 256.15354052
• SMILES: C(=O)(N1CCC(CC1)(CN=[N+]=[N-])O)OC(C)(C)C
• Canonical SMILES: [N-]=[N+]=NCC1(O)CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C11H20N4O3/c1-10(2,3)18-9(16)15-6-4-11(17,5-7-15)8-13-14-12/h17H,4-8H2,1-3H3
• InChIKey: BMXUWVRMSNQBAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(azidomethyl)-4-hydroxypiperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(azidomethyl)-4-hydroxypiperidine-1-carboxylate
• Synonyms: tert-butyl 4-(azidomethyl)-4-hydroxypiperidine-1-carboxylate

Database IDs

• MDL Number: MFCD16040157
• PubChem SID: 164323139
• PubChem CID: 47002967

CALCULATED PROPERTIES

• Acid pKa: 14.138756
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.34833968
• LogD (pH = 7.4): 0.3483396
• Log P: 0.46238533
• Molar Refractivity: 65.8872 cm^3
• Polarizability: 25.142618 Å^3
• Polar Surface Area: 79.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.973

Product Information

• Purity: 95%