tert-butyl 4-[(1,1-dioxo-1λ6-thiolan-3-yl)amino]piperidine-1-carboxylate

• ChemBase ID: 262567
• Molecular Formular: C14H26N2O4S
• Molecular Mass: 318.43224
• Monoisotopic Mass: 318.16132832
• SMILES: S1(=O)(=O)CC(NC2CCN(C(=O)OC(C)(C)C)CC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)NC1CCS(=O)(=O)C1)OC(C)(C)C
• InChI: InChI=1S/C14H26N2O4S/c1-14(2,3)20-13(17)16-7-4-11(5-8-16)15-12-6-9-21(18,19)10-12/h11-12,15H,4-10H2,1-3H3
• InChIKey: VNJLKQJSJOVRJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-[(1,1-dioxo-1λ^6-thiolan-3-yl)amino]piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-[(1,1-dioxo-1λ^6-thiolan-3-yl)amino]piperidine-1-carboxylate
• Synonyms: tert-butyl 4-[(1,1-dioxo-1$l^{6}-thiolan-3-yl)amino]piperidine-1-carboxylate

Database IDs

• MDL Number: MFCD12913201
• PubChem SID: 164318477
• PubChem CID: 43652140

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.4620066
• LogD (pH = 7.4): -1.9108194
• Log P: -0.4858436
• Molar Refractivity: 80.3959 cm^3
• Polarizability: 32.7157 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 - 121°C
• Hydrophobicity(logP): -0.066

Product Information

• Purity: 95%