[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate

C12H16N2O5S — CID 3943726

IUPAC[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
SMILESCn1cccc1C(=O)OCC(=O)NC1CCS(=O)(=O)C1
InChIInChI=1S/C12H16N2O5S/c1-14-5-2-3-10(14)12(16)19-7-11(15)13-9-4-6-20(17,18)8-9/h2-3,5,9H,4,6-8H2,1H3,(H,13,15)
InChIKeyFRWCEBIFWHNQOK-UHFFFAOYSA-N
MW300.34 g/mol
LogP-0.51
Rot. Bonds4

About [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate

[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate (PubChem CID 3943726) has the molecular formula C12H16N2O5S and a molecular weight of 300.34 g/mol. Its IUPAC name is [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Name[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
PubChem CID3943726
Molecular FormulaC12H16N2O5S
Molecular Weight300.34 g/mol
Exact Mass300.08
IUPAC Name[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
SMILESCn1cccc1C(=O)OCC(=O)NC1CCS(=O)(=O)C1
InChIInChI=1S/C12H16N2O5S/c1-14-5-2-3-10(14)12(16)19-7-11(15)13-9-4-6-20(17,18)8-9/h2-3,5,9H,4,6-8H2,1H3,(H,13,15)
InChIKeyFRWCEBIFWHNQOK-UHFFFAOYSA-N
XLogP-0.51
TPSA94.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 5-0.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate?
The IUPAC name of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate (CID 3943726) is [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate.
What is the SMILES notation for [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate?
The canonical SMILES for [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate is Cn1cccc1C(=O)OCC(=O)NC1CCS(=O)(=O)C1.
What is the InChIKey of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate?
The InChIKey is FRWCEBIFWHNQOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O5S/c1-14-5-2-3-10(14)12(16)19-7-11(15)13-9-4-6-20(17,18)8-9/h2-3,5,9H,4,6-8H2,1H3,(H,13,15).
What are the key properties of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate?
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate has a molecular weight of 300.34 g/mol, XLogP of -0.51, 4 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-methylpyrrole-2-carboxylate is sourced from PubChem (CID 3943726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).