tert-butyl 3-[(3-methoxypropyl)amino]piperidine-1-carboxylate

• ChemBase ID: 66583
• Molecular Formular: C14H28N2O3
• Molecular Mass: 272.38372
• Monoisotopic Mass: 272.20999277
• SMILES: N1(CC(CCC1)NCCCOC)C(=O)OC(C)(C)C
• Canonical SMILES: COCCCNC1CCCN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C14H28N2O3/c1-14(2,3)19-13(17)16-9-5-7-12(11-16)15-8-6-10-18-4/h12,15H,5-11H2,1-4H3
• InChIKey: KHJCDCRTVMUJFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-[(3-methoxypropyl)amino]piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-[(3-methoxypropyl)amino]piperidine-1-carboxylate
• Synonyms: 1-Boc-3-(3-Methoxypropylamino)piperidine

Database IDs

• CAS Number: 887588-18-3
• MDL Number: MFCD06656638
• PubChem SID: 162032320
• PubChem CID: 45036919

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.9990077
• LogD (pH = 7.4): -1.1162205
• Log P: 1.2044599
• Molar Refractivity: 75.533 cm^3
• Polarizability: 29.914162 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%