[1-[(1,1-dioxothiolan-3-yl)-methylamino]-1-oxopropan-2-yl] 1-(2-fluorophenyl)sulfonylpiperidine-4-carboxylate

C20H27FN2O7S2 — CID 24650270

IUPAC[1-[(1,1-dioxothiolan-3-yl)-methylamino]-1-oxopropan-2-yl] 1-(2-fluorophenyl)sulfonylpiperidine-4-carboxylate
SMILESCC(OC(=O)C1CCN(S(=O)(=O)c2ccccc2F)CC1)C(=O)N(C)C1CCS(=O)(=O)C1
InChIInChI=1S/C20H27FN2O7S2/c1-14(19(24)22(2)16-9-12-31(26,27)13-16)30-20(25)15-7-10-23(11-8-15)32(28,29)18-6-4-3-5-17(18)21/h3-6,14-16H,7-13H2,1-2H3
InChIKeyFVJQNPPCJRHJHM-UHFFFAOYSA-N
MW490.58 g/mol
LogP0.80
Rot. Bonds6

About [1-[(1,1-dioxothiolan-3-yl)-methylamino]-1-oxopropan-2-yl] 1-(2-fluorophenyl)sulfonylpiperidine-4-carboxylate

[1-[(1,1-dioxothiolan-3-yl)-methylamino]-1-oxopropan-2-yl] 1-(2-fluorophenyl)sulfonylpiperidine-4-carboxylate (PubChem CID 24650270) has the molecular formula C20H27FN2O7S2 and a molecular weight of 490.58 g/mol. Its IUPAC name is [1-[(1,1-dioxothiolan-3-yl)-methylamino]-1-oxopropan-2-yl] 1-(2-fluorophenyl)sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name[1-[(1,1-dioxothiolan-3-yl)-methylamino]-1-oxopropan-2-yl] 1-(2-fluorophenyl)sulfonylpiperidine-4-carboxylate
PubChem CID24650270
Molecular FormulaC20H27FN2O7S2
Molecular Weight490.58 g/mol
Exact Mass490.12
IUPAC Name[1-[(1,1-dioxothiolan-3-yl)-methylamino]-1-oxopropan-2-yl] 1-(2-fluorophenyl)sulfonylpiperidine-4-carboxylate
SMILESCC(OC(=O)C1CCN(S(=O)(=O)c2ccccc2F)CC1)C(=O)N(C)C1CCS(=O)(=O)C1
InChIInChI=1S/C20H27FN2O7S2/c1-14(19(24)22(2)16-9-12-31(26,27)13-16)30-20(25)15-7-10-23(11-8-15)32(28,29)18-6-4-3-5-17(18)21/h3-6,14-16H,7-13H2,1-2H3
InChIKeyFVJQNPPCJRHJHM-UHFFFAOYSA-N
XLogP0.80
TPSA118.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.58
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [1-[(1,1-dioxothiolan-3-yl)-methylamino]-1-oxopropan-2-yl] 1-(2-fluorophenyl)sulfonylpiperidine-4-carboxylate with MolForge

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Related Compounds

2-((1,1-Dioxidotetrahydrothiophen-3-yl)(methyl)amino)-2-oxoethyl 1-((4-chlorophenyl)sulfonyl)piperidine-4-carboxylate
CID 4846506
[1-[(2-Methylcyclohexyl)amino]-1-oxopropan-2-yl] 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate
CID 24979826
[2-[(1,1-Dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate
CID 24688080
[2-[(1,1-Dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 1-(2,6-dichlorophenyl)sulfonylpiperidine-4-carboxylate
CID 24982251
[2-[Butan-2-yl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate
CID 24688081
[2-[(1,1-Dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate
CID 24816705
[2-[(1,1-Dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate
CID 24981797
8-[3-(4-Fluorophenyl)sulfonylpropyl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decane-2,4-dione
CID 297089
Ethyl 1-[(3S4R)-4-(4-fluorobenzenesulfonyl)-11-dioxo-1lambda6-thiolan-3-YL]piperidine-4-carboxylate
CID 20897902
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate
CID 7739737
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate
CID 7739738
[2-Oxo-2-(propan-2-ylamino)ethyl] 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate
CID 7739741

Frequently Asked Questions

What is the IUPAC name of [1-[(1,1-dioxothiolan-3-yl)-methylamino]-1-oxopropan-2-yl] 1-(2-fluorophenyl)sulfonylpiperidine-4-carboxylate?
The IUPAC name of [1-[(1,1-dioxothiolan-3-yl)-methylamino]-1-oxopropan-2-yl] 1-(2-fluorophenyl)sulfonylpiperidine-4-carboxylate (CID 24650270) is [1-[(1,1-dioxothiolan-3-yl)-methylamino]-1-oxopropan-2-yl] 1-(2-fluorophenyl)sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for [1-[(1,1-dioxothiolan-3-yl)-methylamino]-1-oxopropan-2-yl] 1-(2-fluorophenyl)sulfonylpiperidine-4-carboxylate?
The canonical SMILES for [1-[(1,1-dioxothiolan-3-yl)-methylamino]-1-oxopropan-2-yl] 1-(2-fluorophenyl)sulfonylpiperidine-4-carboxylate is CC(OC(=O)C1CCN(S(=O)(=O)c2ccccc2F)CC1)C(=O)N(C)C1CCS(=O)(=O)C1.
What is the InChIKey of [1-[(1,1-dioxothiolan-3-yl)-methylamino]-1-oxopropan-2-yl] 1-(2-fluorophenyl)sulfonylpiperidine-4-carboxylate?
The InChIKey is FVJQNPPCJRHJHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN2O7S2/c1-14(19(24)22(2)16-9-12-31(26,27)13-16)30-20(25)15-7-10-23(11-8-15)32(28,29)18-6-4-3-5-17(18)21/h3-6,14-16H,7-13H2,1-2H3.
What are the key properties of [1-[(1,1-dioxothiolan-3-yl)-methylamino]-1-oxopropan-2-yl] 1-(2-fluorophenyl)sulfonylpiperidine-4-carboxylate?
[1-[(1,1-dioxothiolan-3-yl)-methylamino]-1-oxopropan-2-yl] 1-(2-fluorophenyl)sulfonylpiperidine-4-carboxylate has a molecular weight of 490.58 g/mol, XLogP of 0.80, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(1,1-dioxothiolan-3-yl)-methylamino]-1-oxopropan-2-yl] 1-(2-fluorophenyl)sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 24650270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).