tert-butyl 4-[(3-methoxypropyl)amino]piperidine-1-carboxylate

• ChemBase ID: 290160
• Molecular Formular: C14H28N2O3
• Molecular Mass: 272.38372
• Monoisotopic Mass: 272.20999277
• SMILES: COCCCNC1CCN(C(=O)OC(C)(C)C)CC1
• Canonical SMILES: COCCCNC1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C14H28N2O3/c1-14(2,3)19-13(17)16-9-6-12(7-10-16)15-8-5-11-18-4/h12,15H,5-11H2,1-4H3
• InChIKey: NDXIXCCMHCXBKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-[(3-methoxypropyl)amino]piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-[(3-methoxypropyl)amino]piperidine-1-carboxylate
• Synonyms: 1-Boc-4-(3-Methoxypropylamino)piperidine; tert-Butyl 4-((3-Methoxypropyl)aMino)piperidine-1-carboxylate

Database IDs

• CAS Number: 887588-23-0
• MDL Number: MFCD06656634
• PubChem SID: 180675691
• PubChem CID: 43652165

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.4856296
• LogD (pH = 7.4): -2.0597305
• Log P: 0.747057
• Molar Refractivity: 75.7538 cm^3
• Polarizability: 29.914162 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%