methyl 1-(2-bromo-3-methylbutanoyl)piperidine-4-carboxylate

• ChemBase ID: 254277
• Molecular Formular: C12H20BrNO3
• Molecular Mass: 306.1961
• Monoisotopic Mass: 305.06265551
• SMILES: C(=O)(N1CCC(C(=O)OC)CC1)C(Br)C(C)C
• Canonical SMILES: COC(=O)C1CCN(CC1)C(=O)C(C(C)C)Br
• InChI: InChI=1S/C12H20BrNO3/c1-8(2)10(13)11(15)14-6-4-9(5-7-14)12(16)17-3/h8-10H,4-7H2,1-3H3
• InChIKey: NTAWEUQZRXMBQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-(2-bromo-3-methylbutanoyl)piperidine-4-carboxylate
• IUPAC Traditional name: methyl 1-(2-bromo-3-methylbutanoyl)piperidine-4-carboxylate
• Synonyms: methyl 1-(2-bromo-3-methylbutanoyl)piperidine-4-carboxylate

Database IDs

• MDL Number: MFCD09947554
• PubChem SID: 164310187
• PubChem CID: 24707981

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8151671
• LogD (pH = 7.4): 1.8151671
• Log P: 1.8151671
• Molar Refractivity: 68.6365 cm^3
• Polarizability: 26.90521 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.05

Product Information

• Purity: 95%