(2-oxo-2-thiophen-2-ylethyl) (3S)-1-(3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate

C17H14N2O6S — CID 9004273

IUPAC(2-oxo-2-thiophen-2-ylethyl) (3S)-1-(3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
SMILESO=C(COC(=O)[C@H]1CC(=O)N(c2cccc([N+](=O)[O-])c2)C1)c1cccs1
InChIInChI=1S/C17H14N2O6S/c20-14(15-5-2-6-26-15)10-25-17(22)11-7-16(21)18(9-11)12-3-1-4-13(8-12)19(23)24/h1-6,8,11H,7,9-10H2/t11-/m0/s1
InChIKeyNUYNDFNYKMGSDZ-NSHDSACASA-N
MW374.37 g/mol
LogP2.44
Rot. Bonds6

About (2-oxo-2-thiophen-2-ylethyl) (3S)-1-(3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate

(2-oxo-2-thiophen-2-ylethyl) (3S)-1-(3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 9004273) has the molecular formula C17H14N2O6S and a molecular weight of 374.37 g/mol. Its IUPAC name is (2-oxo-2-thiophen-2-ylethyl) (3S)-1-(3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name(2-oxo-2-thiophen-2-ylethyl) (3S)-1-(3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID9004273
Molecular FormulaC17H14N2O6S
Molecular Weight374.37 g/mol
Exact Mass374.06
IUPAC Name(2-oxo-2-thiophen-2-ylethyl) (3S)-1-(3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
SMILESO=C(COC(=O)[C@H]1CC(=O)N(c2cccc([N+](=O)[O-])c2)C1)c1cccs1
InChIInChI=1S/C17H14N2O6S/c20-14(15-5-2-6-26-15)10-25-17(22)11-7-16(21)18(9-11)12-3-1-4-13(8-12)19(23)24/h1-6,8,11H,7,9-10H2/t11-/m0/s1
InChIKeyNUYNDFNYKMGSDZ-NSHDSACASA-N
XLogP2.44
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.37
LogP ≤ 52.44
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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Related Compounds

[2-(4-chlorophenyl)-2-oxoethyl] (3R)-1-(3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
CID 9004262
(2-oxo-2-thiophen-2-ylethyl) (3S)-1-(2,6-diethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9004121
[2-(3-nitrophenyl)-2-oxoethyl] 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 3839056
[2-(4-nitrophenyl)-2-oxoethyl] 1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 3805812
methyl 1-(3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate;thionyl dichloride
CID 162016145
[2-(2-chloroanilino)-2-oxoethyl] (3S)-1-(3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
CID 41110942
(3R)-1-(3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
CID 6926305
[2-(2,3-dimethylanilino)-2-oxoethyl] (3S)-1-(3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
CID 9171760
[2-(2-ethylanilino)-2-oxoethyl] (3S)-1-(3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
CID 9171775
[2-(2,5-dichloroanilino)-2-oxoethyl] (3S)-1-(3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
CID 124579615
(2-oxo-2-thiophen-2-ylethyl) (3R)-1-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxylate
CID 9498428
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] (3R)-1-(3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
CID 41110967

Frequently Asked Questions

What is the IUPAC name of (2-oxo-2-thiophen-2-ylethyl) (3S)-1-(3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of (2-oxo-2-thiophen-2-ylethyl) (3S)-1-(3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate (CID 9004273) is (2-oxo-2-thiophen-2-ylethyl) (3S)-1-(3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for (2-oxo-2-thiophen-2-ylethyl) (3S)-1-(3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for (2-oxo-2-thiophen-2-ylethyl) (3S)-1-(3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate is O=C(COC(=O)[C@H]1CC(=O)N(c2cccc([N+](=O)[O-])c2)C1)c1cccs1.
What is the InChIKey of (2-oxo-2-thiophen-2-ylethyl) (3S)-1-(3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is NUYNDFNYKMGSDZ-NSHDSACASA-N. The full InChI is InChI=1S/C17H14N2O6S/c20-14(15-5-2-6-26-15)10-25-17(22)11-7-16(21)18(9-11)12-3-1-4-13(8-12)19(23)24/h1-6,8,11H,7,9-10H2/t11-/m0/s1.
What are the key properties of (2-oxo-2-thiophen-2-ylethyl) (3S)-1-(3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate?
(2-oxo-2-thiophen-2-ylethyl) (3S)-1-(3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 374.37 g/mol, XLogP of 2.44, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-2-thiophen-2-ylethyl) (3S)-1-(3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 9004273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).