ethyl 1-(1,1-dioxo-1λ6,2-benzothiazol-3-yl)piperidine-4-carboxylate

• ChemBase ID: 115319
• Molecular Formular: C15H18N2O4S
• Molecular Mass: 322.37942
• Monoisotopic Mass: 322.09872807
• SMILES: S1(=O)(=O)N=C(c2c1cccc2)N1CCC(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)C1CCN(CC1)C1=NS(=O)(=O)c2c1cccc2
• InChI: InChI=1S/C15H18N2O4S/c1-2-21-15(18)11-7-9-17(10-8-11)14-12-5-3-4-6-13(12)22(19,20)16-14/h3-6,11H,2,7-10H2,1H3
• InChIKey: IXQYLXWVHWRYMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-(1,1-dioxo-1λ^6,2-benzothiazol-3-yl)piperidine-4-carboxylate
• IUPAC Traditional name: ethyl 1-(1,1-dioxo-1λ^6,2-benzothiazol-3-yl)piperidine-4-carboxylate
• Synonyms: ethyl 1-(1,1-dioxido-1,2-benzisothiazol-3-yl)piperidine-4-carboxylate hydrochloride

Database IDs

• MDL Number: MFCD16496223
• PubChem SID: 162100413
• PubChem CID: 594048

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.1815995
• LogD (pH = 7.4): 1.1819322
• Log P: 1.1819365
• Molar Refractivity: 82.3424 cm^3
• Polarizability: 32.24978 Å^3
• Polar Surface Area: 76.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.689

Product Information

• Purity: 95%
• Salt Data: HCl