[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 2-(4-nitrophenyl)sulfanylacetate

C14H14N2O6S — CID 7132112

IUPAC[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 2-(4-nitrophenyl)sulfanylacetate
SMILESO=C(CSc1ccc([N+](=O)[O-])cc1)OCC(=O)N1CCCC1=O
InChIInChI=1S/C14H14N2O6S/c17-12-2-1-7-15(12)13(18)8-22-14(19)9-23-11-5-3-10(4-6-11)16(20)21/h3-6H,1-2,7-9H2
InChIKeyVKFLWKDMHCDJHK-UHFFFAOYSA-N
MW338.34 g/mol
LogP1.38
Rot. Bonds6

About [2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 2-(4-nitrophenyl)sulfanylacetate

[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 2-(4-nitrophenyl)sulfanylacetate (PubChem CID 7132112) has the molecular formula C14H14N2O6S and a molecular weight of 338.34 g/mol. Its IUPAC name is [2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 2-(4-nitrophenyl)sulfanylacetate.

Molecular Properties

Compound Name[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 2-(4-nitrophenyl)sulfanylacetate
PubChem CID7132112
Molecular FormulaC14H14N2O6S
Molecular Weight338.34 g/mol
Exact Mass338.06
IUPAC Name[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 2-(4-nitrophenyl)sulfanylacetate
SMILESO=C(CSc1ccc([N+](=O)[O-])cc1)OCC(=O)N1CCCC1=O
InChIInChI=1S/C14H14N2O6S/c17-12-2-1-7-15(12)13(18)8-22-14(19)9-23-11-5-3-10(4-6-11)16(20)21/h3-6H,1-2,7-9H2
InChIKeyVKFLWKDMHCDJHK-UHFFFAOYSA-N
XLogP1.38
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.34
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 2-(4-nitrophenyl)sulfanylacetate?
The IUPAC name of [2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 2-(4-nitrophenyl)sulfanylacetate (CID 7132112) is [2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 2-(4-nitrophenyl)sulfanylacetate.
What is the SMILES notation for [2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 2-(4-nitrophenyl)sulfanylacetate?
The canonical SMILES for [2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 2-(4-nitrophenyl)sulfanylacetate is O=C(CSc1ccc([N+](=O)[O-])cc1)OCC(=O)N1CCCC1=O.
What is the InChIKey of [2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 2-(4-nitrophenyl)sulfanylacetate?
The InChIKey is VKFLWKDMHCDJHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O6S/c17-12-2-1-7-15(12)13(18)8-22-14(19)9-23-11-5-3-10(4-6-11)16(20)21/h3-6H,1-2,7-9H2.
What are the key properties of [2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 2-(4-nitrophenyl)sulfanylacetate?
[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 2-(4-nitrophenyl)sulfanylacetate has a molecular weight of 338.34 g/mol, XLogP of 1.38, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 2-(4-nitrophenyl)sulfanylacetate is sourced from PubChem (CID 7132112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).