ethyl 1-{[(2-bromoethyl)[(tert-butoxy)carbonyl]amino]sulfonyl}piperidine-3-carboxylate

• ChemBase ID: 44620
• Molecular Formular: C15H27BrN2O6S
• Molecular Mass: 443.35368
• Monoisotopic Mass: 442.07731959
• SMILES: S(=O)(=O)(N(C(=O)OC(C)(C)C)CCBr)N1CC(C(=O)OCC)CCC1
• Canonical SMILES: BrCCN(S(=O)(=O)N1CCCC(C1)C(=O)OCC)C(=O)OC(C)(C)C
• InChI: InChI=1S/C15H27BrN2O6S/c1-5-23-13(19)12-7-6-9-17(11-12)25(21,22)18(10-8-16)14(20)24-15(2,3)4/h12H,5-11H2,1-4H3
• InChIKey: FNHJLBDFJKVOOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-{[(2-bromoethyl)[(tert-butoxy)carbonyl]amino]sulfonyl}piperidine-3-carboxylate
• IUPAC Traditional name: ethyl 1-[(2-bromoethyl)(tert-butoxycarbonyl)aminosulfonyl]piperidine-3-carboxylate
• Synonyms: Ethyl 1-{[(2-bromoethyl)(tert-butoxycarbonyl)-amino]sulfonyl}-3-piperidinecarboxylate; ethyl 1-{[(2-bromoethyl)(tert-butoxycarbonyl)amino]sulfonyl}-3-piperidinecarboxylate

Database IDs

• CAS Number: 1017782-89-6
• MDL Number: MFCD09972257
• PubChem SID: 162049383
• PubChem CID: 43811209

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.9232886
• LogD (pH = 7.4): 1.9232886
• Log P: 1.9232886
• Molar Refractivity: 96.5992 cm^3
• Polarizability: 38.964424 Å^3
• Polar Surface Area: 93.22 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%