tert-butyl 4-(3-hydroxypropyl)piperidine-1-carboxylate

• ChemBase ID: 86893
• Molecular Formular: C13H25NO3
• Molecular Mass: 243.3425
• Monoisotopic Mass: 243.18344367
• SMILES: N1(C(=O)OC(C)(C)C)CCC(CC1)CCCO
• Canonical SMILES: OCCCC1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C13H25NO3/c1-13(2,3)17-12(16)14-8-6-11(7-9-14)5-4-10-15/h11,15H,4-10H2,1-3H3
• InChIKey: OXPWHPCCUXESFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(3-hydroxypropyl)piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(3-hydroxypropyl)piperidine-1-carboxylate
• Synonyms: tert-Butyl 4-(3-hydroxypropyl)tetrahydro-1(2H)-pyridinecarboxylate; 4-(3-Hydroxypropyl)piperidine, N-BOC protected; tert-butyl 4-(3-hydroxypropyl)tetrahydro-1(2H)-pyridinecarboxylate; 4-(3-Hydroxy-propyl)-piperidine-1-carboxylic acid tert-butyl ester

Database IDs

• CAS Number: 156185-63-6
• MDL Number: MFCD02677712
• PubChem SID: 162074009
• PubChem CID: 2800739

CALCULATED PROPERTIES

• Acid pKa: 16.785711
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6801585
• LogD (pH = 7.4): 1.6801585
• Log P: 1.6801585
• Molar Refractivity: 67.5098 cm^3
• Polarizability: 26.476643 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%; 95+%; 97%