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

C14H20N2O5S — CID 5031568

IUPAC[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
SMILESCCN(C(=O)COC(=O)c1cccn1C)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H20N2O5S/c1-3-16(11-6-8-22(19,20)10-11)13(17)9-21-14(18)12-5-4-7-15(12)2/h4-5,7,11H,3,6,8-10H2,1-2H3
InChIKeyAALBWBPELQNTGL-UHFFFAOYSA-N
MW328.39 g/mol
LogP0.22
Rot. Bonds5

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

[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate (PubChem CID 5031568) has the molecular formula C14H20N2O5S and a molecular weight of 328.39 g/mol. Its IUPAC name is [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Name[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
PubChem CID5031568
Molecular FormulaC14H20N2O5S
Molecular Weight328.39 g/mol
Exact Mass328.11
IUPAC Name[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
SMILESCCN(C(=O)COC(=O)c1cccn1C)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H20N2O5S/c1-3-16(11-6-8-22(19,20)10-11)13(17)9-21-14(18)12-5-4-7-15(12)2/h4-5,7,11H,3,6,8-10H2,1-2H3
InChIKeyAALBWBPELQNTGL-UHFFFAOYSA-N
XLogP0.22
TPSA85.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 50.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate?
The IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate (CID 5031568) is [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate.
What is the SMILES notation for [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate?
The canonical SMILES for [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate is CCN(C(=O)COC(=O)c1cccn1C)C1CCS(=O)(=O)C1.
What is the InChIKey of [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate?
The InChIKey is AALBWBPELQNTGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O5S/c1-3-16(11-6-8-22(19,20)10-11)13(17)9-21-14(18)12-5-4-7-15(12)2/h4-5,7,11H,3,6,8-10H2,1-2H3.
What are the key properties of [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate?
[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate has a molecular weight of 328.39 g/mol, XLogP of 0.22, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 5031568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).