[2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 1-(4-chlorobenzoyl)piperidine-4-carboxylate

C20H25ClN2O6S — CID 42903273

IUPAC[2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 1-(4-chlorobenzoyl)piperidine-4-carboxylate
SMILESCC1(NC(=O)COC(=O)C2CCN(C(=O)c3ccc(Cl)cc3)CC2)CCS(=O)(=O)C1
InChIInChI=1S/C20H25ClN2O6S/c1-20(8-11-30(27,28)13-20)22-17(24)12-29-19(26)15-6-9-23(10-7-15)18(25)14-2-4-16(21)5-3-14/h2-5,15H,6-13H2,1H3,(H,22,24)
InChIKeyJDOQYBJTRQSANP-UHFFFAOYSA-N
MW456.95 g/mol
LogP1.43
Rot. Bonds5

About [2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 1-(4-chlorobenzoyl)piperidine-4-carboxylate

[2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 1-(4-chlorobenzoyl)piperidine-4-carboxylate (PubChem CID 42903273) has the molecular formula C20H25ClN2O6S and a molecular weight of 456.95 g/mol. Its IUPAC name is [2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 1-(4-chlorobenzoyl)piperidine-4-carboxylate.

Molecular Properties

Compound Name[2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 1-(4-chlorobenzoyl)piperidine-4-carboxylate
PubChem CID42903273
Molecular FormulaC20H25ClN2O6S
Molecular Weight456.95 g/mol
Exact Mass456.11
IUPAC Name[2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 1-(4-chlorobenzoyl)piperidine-4-carboxylate
SMILESCC1(NC(=O)COC(=O)C2CCN(C(=O)c3ccc(Cl)cc3)CC2)CCS(=O)(=O)C1
InChIInChI=1S/C20H25ClN2O6S/c1-20(8-11-30(27,28)13-20)22-17(24)12-29-19(26)15-6-9-23(10-7-15)18(25)14-2-4-16(21)5-3-14/h2-5,15H,6-13H2,1H3,(H,22,24)
InChIKeyJDOQYBJTRQSANP-UHFFFAOYSA-N
XLogP1.43
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.95
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 1-(4-chlorobenzoyl)piperidine-4-carboxylate with MolForge

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Related Compounds

[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 1-(4-chlorobenzoyl)piperidine-4-carboxylate
CID 4830946
[2-(cyclopropylamino)-2-oxoethyl] 1-(4-chlorobenzoyl)piperidine-4-carboxylate
CID 8635164
(3S)-1-(4-chlorobenzoyl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]piperidine-3-carboxamide
CID 9437422
[2-(cycloheptylamino)-2-oxoethyl] 1-(4-chlorobenzoyl)piperidine-4-carboxylate
CID 3376009
[2-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl] 1-(4-chlorobenzoyl)piperidine-4-carboxylate
CID 46607461
[2-(cyclohexylmethylamino)-2-oxoethyl] 1-(4-chlorobenzoyl)piperidine-4-carboxylate
CID 8635167
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 1-(4-chlorobenzoyl)piperidine-4-carboxylate
CID 8635099
[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 1-(4-chlorobenzoyl)piperidine-4-carboxylate
CID 46794784
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 1-(4-chlorobenzoyl)piperidine-4-carboxylate
CID 18272318
[2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate
CID 8759060
[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 1-(4-fluorobenzoyl)piperidine-4-carboxylate
CID 55309471
[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 1-(4-chlorobenzoyl)piperidine-4-carboxylate
CID 8635159

Frequently Asked Questions

What is the IUPAC name of [2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 1-(4-chlorobenzoyl)piperidine-4-carboxylate?
The IUPAC name of [2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 1-(4-chlorobenzoyl)piperidine-4-carboxylate (CID 42903273) is [2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 1-(4-chlorobenzoyl)piperidine-4-carboxylate.
What is the SMILES notation for [2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 1-(4-chlorobenzoyl)piperidine-4-carboxylate?
The canonical SMILES for [2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 1-(4-chlorobenzoyl)piperidine-4-carboxylate is CC1(NC(=O)COC(=O)C2CCN(C(=O)c3ccc(Cl)cc3)CC2)CCS(=O)(=O)C1.
What is the InChIKey of [2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 1-(4-chlorobenzoyl)piperidine-4-carboxylate?
The InChIKey is JDOQYBJTRQSANP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN2O6S/c1-20(8-11-30(27,28)13-20)22-17(24)12-29-19(26)15-6-9-23(10-7-15)18(25)14-2-4-16(21)5-3-14/h2-5,15H,6-13H2,1H3,(H,22,24).
What are the key properties of [2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 1-(4-chlorobenzoyl)piperidine-4-carboxylate?
[2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 1-(4-chlorobenzoyl)piperidine-4-carboxylate has a molecular weight of 456.95 g/mol, XLogP of 1.43, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 1-(4-chlorobenzoyl)piperidine-4-carboxylate is sourced from PubChem (CID 42903273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).