tert-butyl 4-(pyridin-3-ylsulfanyl)piperidine-1-carboxylate

• ChemBase ID: 63658
• Molecular Formular: C15H22N2O2S
• Molecular Mass: 294.41238
• Monoisotopic Mass: 294.14019895
• SMILES: O(C(C)(C)C)C(=O)N1CCC(Sc2cnccc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)Sc1cccnc1)OC(C)(C)C
• InChI: InChI=1S/C15H22N2O2S/c1-15(2,3)19-14(18)17-9-6-12(7-10-17)20-13-5-4-8-16-11-13/h4-5,8,11-12H,6-7,9-10H2,1-3H3
• InChIKey: QHRHMCNNNWNGFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(pyridin-3-ylsulfanyl)piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(pyridin-3-ylsulfanyl)piperidine-1-carboxylate
• Synonyms: 4-(Pyridin-3-ylsulfanyl)-piperidine-1-carboxylic acid tert-butyl ester

Database IDs

• CAS Number: 883555-05-3
• MDL Number: MFCD07779472
• PubChem SID: 162029397
• PubChem CID: 49759126

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0684628
• LogD (pH = 7.4): 2.1027267
• Log P: 2.103186
• Molar Refractivity: 81.9099 cm^3
• Polarizability: 32.066635 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%