tert-butyl 3-(2-bromoethyl)piperidine-1-carboxylate

• ChemBase ID: 811774
• Molecular Formular: C12H22BrNO2
• Molecular Mass: 292.21258
• Monoisotopic Mass: 291.08339095
• SMILES: C1CCN(CC1CCBr)C(=O)OC(C)(C)C
• Canonical SMILES: BrCCC1CCCN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C12H22BrNO2/c1-12(2,3)16-11(15)14-8-4-5-10(9-14)6-7-13/h10H,4-9H2,1-3H3
• InChIKey: SRWFLHHXMSGSSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-(2-bromoethyl)piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-(2-bromoethyl)piperidine-1-carboxylate
• Synonyms: TERT-BUTYL 3-(2-BROMOETHYL)PIPERIDINE-1-CARBOXYLATE

Database IDs

• CAS Number: 210564-54-8

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8536308
• LogD (pH = 7.4): 2.8536308
• Log P: 2.8536308
• Molar Refractivity: 68.8663 cm^3
• Polarizability: 26.735638 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%