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

C19H23ClN2O6S — CID 4830946

IUPAC[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 1-(4-chlorobenzoyl)piperidine-4-carboxylate
SMILESO=C(COC(=O)C1CCN(C(=O)c2ccc(Cl)cc2)CC1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C19H23ClN2O6S/c20-15-3-1-13(2-4-15)18(24)22-8-5-14(6-9-22)19(25)28-11-17(23)21-16-7-10-29(26,27)12-16/h1-4,14,16H,5-12H2,(H,21,23)
InChIKeyHNLTVFKMEHRXTO-UHFFFAOYSA-N
MW442.92 g/mol
LogP1.04
Rot. Bonds5

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

[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 1-(4-chlorobenzoyl)piperidine-4-carboxylate (PubChem CID 4830946) has the molecular formula C19H23ClN2O6S and a molecular weight of 442.92 g/mol. Its IUPAC name is [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 1-(4-chlorobenzoyl)piperidine-4-carboxylate.

Molecular Properties

Compound Name[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 1-(4-chlorobenzoyl)piperidine-4-carboxylate
PubChem CID4830946
Molecular FormulaC19H23ClN2O6S
Molecular Weight442.92 g/mol
Exact Mass442.10
IUPAC Name[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 1-(4-chlorobenzoyl)piperidine-4-carboxylate
SMILESO=C(COC(=O)C1CCN(C(=O)c2ccc(Cl)cc2)CC1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C19H23ClN2O6S/c20-15-3-1-13(2-4-15)18(24)22-8-5-14(6-9-22)19(25)28-11-17(23)21-16-7-10-29(26,27)12-16/h1-4,14,16H,5-12H2,(H,21,23)
InChIKeyHNLTVFKMEHRXTO-UHFFFAOYSA-N
XLogP1.04
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.92
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

[2-(cyclopropylamino)-2-oxoethyl] 1-(4-chlorobenzoyl)piperidine-4-carboxylate
CID 8635164
[2-(cycloheptylamino)-2-oxoethyl] 1-(4-chlorobenzoyl)piperidine-4-carboxylate
CID 3376009
[2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 1-(4-chlorobenzoyl)piperidine-4-carboxylate
CID 42903273
[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(4-chlorophenyl)-4-oxobutanoate
CID 8579632
[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-(cyclopropylamino)-2-oxoethyl] 1-(4-fluorobenzoyl)piperidine-4-carboxylate
CID 7360135
[2-(cyclohexylmethylamino)-2-oxoethyl] 1-(4-chlorobenzoyl)piperidine-4-carboxylate
CID 8635167
[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate
CID 7133279
[2-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl] 1-(4-chlorobenzoyl)piperidine-4-carboxylate
CID 46607461
[2-(furan-2-ylmethylamino)-2-oxoethyl] 1-(4-chlorobenzoyl)piperidine-4-carboxylate
CID 8635163
1-[4-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]benzoyl]piperidine-4-carboxamide
CID 39342102

Frequently Asked Questions

What is the IUPAC name of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 1-(4-chlorobenzoyl)piperidine-4-carboxylate?
The IUPAC name of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 1-(4-chlorobenzoyl)piperidine-4-carboxylate (CID 4830946) is [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 1-(4-chlorobenzoyl)piperidine-4-carboxylate.
What is the SMILES notation for [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 1-(4-chlorobenzoyl)piperidine-4-carboxylate?
The canonical SMILES for [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 1-(4-chlorobenzoyl)piperidine-4-carboxylate is O=C(COC(=O)C1CCN(C(=O)c2ccc(Cl)cc2)CC1)NC1CCS(=O)(=O)C1.
What is the InChIKey of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 1-(4-chlorobenzoyl)piperidine-4-carboxylate?
The InChIKey is HNLTVFKMEHRXTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN2O6S/c20-15-3-1-13(2-4-15)18(24)22-8-5-14(6-9-22)19(25)28-11-17(23)21-16-7-10-29(26,27)12-16/h1-4,14,16H,5-12H2,(H,21,23).
What are the key properties of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 1-(4-chlorobenzoyl)piperidine-4-carboxylate?
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 1-(4-chlorobenzoyl)piperidine-4-carboxylate has a molecular weight of 442.92 g/mol, XLogP of 1.04, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 1-(4-chlorobenzoyl)piperidine-4-carboxylate is sourced from PubChem (CID 4830946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).