ethyl 1-({[(tert-butoxy)carbonyl](2-chloroethyl)amino}sulfonyl)piperidine-4-carboxylate

• ChemBase ID: 42969
• Molecular Formular: C15H27ClN2O6S
• Molecular Mass: 398.90268
• Monoisotopic Mass: 398.12783527
• SMILES: S(=O)(=O)(N(C(=O)OC(C)(C)C)CCCl)N1CCC(C(=O)OCC)CC1
• Canonical SMILES: ClCCN(S(=O)(=O)N1CCC(CC1)C(=O)OCC)C(=O)OC(C)(C)C
• InChI: InChI=1S/C15H27ClN2O6S/c1-5-23-13(19)12-6-9-17(10-7-12)25(21,22)18(11-8-16)14(20)24-15(2,3)4/h12H,5-11H2,1-4H3
• InChIKey: OXPSVLYZIJEDHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-({[(tert-butoxy)carbonyl](2-chloroethyl)amino}sulfonyl)piperidine-4-carboxylate
• IUPAC Traditional name: ethyl 1-[(tert-butoxycarbonyl)(2-chloroethyl)aminosulfonyl]piperidine-4-carboxylate
• Synonyms: ethyl 1-{[(tert-butoxycarbonyl)(2-chloroethyl)amino]sulfonyl}-4-piperidinecarboxylate; Ethyl 1-{[(tert-butoxycarbonyl)(2-chloroethyl)-amino]sulfonyl}-4-piperidinecarboxylate

Database IDs

• MDL Number: MFCD12025848
• PubChem SID: 162047732
• PubChem CID: 40148042

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.5818858
• LogD (pH = 7.4): 1.5818858
• Log P: 1.5818858
• Molar Refractivity: 93.7697 cm^3
• Polarizability: 38.01389 Å^3
• Polar Surface Area: 93.22 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 82 - 83 °C; 82-83°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%