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

• ChemBase ID: 281352
• Molecular Formular: C17H26N2O3
• Molecular Mass: 306.39994
• Monoisotopic Mass: 306.1943427
• SMILES: C(=O)(N1CC(C(c2cc(OC)ccc2)CC1)N)OC(C)(C)C
• Canonical SMILES: COc1cccc(c1)C1CCN(CC1N)C(=O)OC(C)(C)C
• InChI: InChI=1S/C17H26N2O3/c1-17(2,3)22-16(20)19-9-8-14(15(18)11-19)12-6-5-7-13(10-12)21-4/h5-7,10,14-15H,8-9,11,18H2,1-4H3
• InChIKey: VBEHSEHETRJJDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08751898
• PubChem SID: 180666883
• PubChem CID: 43811001

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.8054573
• LogD (pH = 7.4): 0.5059756
• Log P: 2.1000009
• Molar Refractivity: 85.8793 cm^3
• Polarizability: 33.9574 Å^3
• Polar Surface Area: 64.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.161

Product Information

• Purity: 95%