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

• ChemBase ID: 284528
• Molecular Formular: C18H28N2O2
• Molecular Mass: 304.42712
• Monoisotopic Mass: 304.21507815
• SMILES: C(=O)(N1CC(C(c2c(c(ccc2)C)C)CC1)N)OC(C)(C)C
• Canonical SMILES: NC1CN(CCC1c1cccc(c1C)C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C18H28N2O2/c1-12-7-6-8-14(13(12)2)15-9-10-20(11-16(15)19)17(21)22-18(3,4)5/h6-8,15-16H,9-11,19H2,1-5H3
• InChIKey: OGMAOOMLKCWPRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20502185
• PubChem SID: 180670059
• PubChem CID: 54596022

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.369756
• LogD (pH = 7.4): 1.6550412
• Log P: 3.284515
• Molar Refractivity: 89.4985 cm^3
• Polarizability: 34.971203 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.14

Product Information

• Purity: 95%