tert-butyl 4-[(chlorosulfonyl)(methyl)amino]piperidine-1-carboxylate

• ChemBase ID: 258703
• Molecular Formular: C11H21ClN2O4S
• Molecular Mass: 312.81344
• Monoisotopic Mass: 312.09105584
• SMILES: S(=O)(=O)(N(C1CCN(C(=O)OC(C)(C)C)CC1)C)Cl
• Canonical SMILES: CN(S(=O)(=O)Cl)C1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C11H21ClN2O4S/c1-11(2,3)18-10(15)14-7-5-9(6-8-14)13(4)19(12,16)17/h9H,5-8H2,1-4H3
• InChIKey: WEGPMCVWYUNTLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-[(chlorosulfonyl)(methyl)amino]piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-[(chlorosulfonyl)(methyl)amino]piperidine-1-carboxylate
• Synonyms: tert-butyl 4-[(chlorosulfonyl)(methyl)amino]piperidine-1-carboxylate

Database IDs

• MDL Number: MFCD11857858
• PubChem SID: 164314613
• PubChem CID: 43810798

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.7232717
• LogD (pH = 7.4): 0.7232717
• Log P: 0.7232717
• Molar Refractivity: 73.8228 cm^3
• Polarizability: 29.529924 Å^3
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.738

Product Information

• Purity: 95%