tert-butyl 3-amino-4-(2-methoxyphenyl)piperidine-1-carboxylate

• ChemBase ID: 281351
• Molecular Formular: C17H26N2O3
• Molecular Mass: 306.39994
• Monoisotopic Mass: 306.1943427
• SMILES: C(=O)(N1CC(C(c2c(OC)cccc2)CC1)N)OC(C)(C)C
• Canonical SMILES: COc1ccccc1C1CCN(CC1N)C(=O)OC(C)(C)C
• InChI: InChI=1S/C17H26N2O3/c1-17(2,3)22-16(20)19-10-9-12(14(18)11-19)13-7-5-6-8-15(13)21-4/h5-8,12,14H,9-11,18H2,1-4H3
• InChIKey: SMOIHRHTDLRGDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-amino-4-(2-methoxyphenyl)piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-amino-4-(2-methoxyphenyl)piperidine-1-carboxylate
• Synonyms: tert-butyl 3-amino-4-(2-methoxyphenyl)piperidine-1-carboxylate

Database IDs

• MDL Number: MFCD08751899
• PubChem SID: 180666882
• PubChem CID: 43811000

CALCULATED PROPERTIES

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.79265714
• LogD (pH = 7.4): 0.55134416
• Log P: 2.1000009
• Molar Refractivity: 85.8793 cm^3
• Polarizability: 33.957554 Å^3
• Polar Surface Area: 64.79 Å^2

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.761

Product Information

• Purity: 95%