[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-hydroxy-1-(2-nitrophenyl)sulfonylpyrrolidine-2-carboxylate

C17H17N3O8S — CID 3534468

IUPAC[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-hydroxy-1-(2-nitrophenyl)sulfonylpyrrolidine-2-carboxylate
SMILESO=C(COC(=O)C1CC(O)CN1S(=O)(=O)c1ccccc1[N+](=O)[O-])c1ccc[nH]1
InChIInChI=1S/C17H17N3O8S/c21-11-8-14(17(23)28-10-15(22)12-4-3-7-18-12)19(9-11)29(26,27)16-6-2-1-5-13(16)20(24)25/h1-7,11,14,18,21H,8-10H2
InChIKeyLQQDOOCIAKRJMF-UHFFFAOYSA-N
MW423.40 g/mol
LogP0.47
Rot. Bonds7

About [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-hydroxy-1-(2-nitrophenyl)sulfonylpyrrolidine-2-carboxylate

[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-hydroxy-1-(2-nitrophenyl)sulfonylpyrrolidine-2-carboxylate (PubChem CID 3534468) has the molecular formula C17H17N3O8S and a molecular weight of 423.40 g/mol. Its IUPAC name is [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-hydroxy-1-(2-nitrophenyl)sulfonylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-hydroxy-1-(2-nitrophenyl)sulfonylpyrrolidine-2-carboxylate
PubChem CID3534468
Molecular FormulaC17H17N3O8S
Molecular Weight423.40 g/mol
Exact Mass423.07
IUPAC Name[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-hydroxy-1-(2-nitrophenyl)sulfonylpyrrolidine-2-carboxylate
SMILESO=C(COC(=O)C1CC(O)CN1S(=O)(=O)c1ccccc1[N+](=O)[O-])c1ccc[nH]1
InChIInChI=1S/C17H17N3O8S/c21-11-8-14(17(23)28-10-15(22)12-4-3-7-18-12)19(9-11)29(26,27)16-6-2-1-5-13(16)20(24)25/h1-7,11,14,18,21H,8-10H2
InChIKeyLQQDOOCIAKRJMF-UHFFFAOYSA-N
XLogP0.47
TPSA159.91 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.40
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-oxo-2-(1H-pyrrol-2-yl)ethyl] (2S)-2-[(4-acetamidophenyl)sulfonylamino]propanoate
CID 7987303
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate
CID 2475661
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-[[4-(dimethylamino)-3-nitrophenyl]sulfonylamino]acetate
CID 4046325
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] (2S)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 11908704
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] (2S)-4-hydroxy-1-(2-nitrophenyl)sulfonylpyrrolidine-2-carboxylate
CID 16244833
oNos-Hyp-OGly-pyrrol-2-yl
CID 2123754
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-(benzenesulfonamido)-3-methylbutanoate
CID 3296475
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-[(4-acetamidophenyl)sulfonylamino]propanoate
CID 4847682
oNos-D-aHyp-OGly-pyrrol-2-yl
CID 6591457
Ethyl 2-[1-(2-nitrophenyl)sulfonylpyrrol-2-yl]-2-oxoacetate
CID 10760432
[2-(4-nitroanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxylate
CID 18092428
[1-(3-nitroanilino)-1-oxopropan-2-yl] 4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxylate
CID 18092437

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-hydroxy-1-(2-nitrophenyl)sulfonylpyrrolidine-2-carboxylate?
The IUPAC name of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-hydroxy-1-(2-nitrophenyl)sulfonylpyrrolidine-2-carboxylate (CID 3534468) is [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-hydroxy-1-(2-nitrophenyl)sulfonylpyrrolidine-2-carboxylate.
What is the SMILES notation for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-hydroxy-1-(2-nitrophenyl)sulfonylpyrrolidine-2-carboxylate?
The canonical SMILES for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-hydroxy-1-(2-nitrophenyl)sulfonylpyrrolidine-2-carboxylate is O=C(COC(=O)C1CC(O)CN1S(=O)(=O)c1ccccc1[N+](=O)[O-])c1ccc[nH]1.
What is the InChIKey of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-hydroxy-1-(2-nitrophenyl)sulfonylpyrrolidine-2-carboxylate?
The InChIKey is LQQDOOCIAKRJMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O8S/c21-11-8-14(17(23)28-10-15(22)12-4-3-7-18-12)19(9-11)29(26,27)16-6-2-1-5-13(16)20(24)25/h1-7,11,14,18,21H,8-10H2.
What are the key properties of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-hydroxy-1-(2-nitrophenyl)sulfonylpyrrolidine-2-carboxylate?
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-hydroxy-1-(2-nitrophenyl)sulfonylpyrrolidine-2-carboxylate has a molecular weight of 423.40 g/mol, XLogP of 0.47, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-hydroxy-1-(2-nitrophenyl)sulfonylpyrrolidine-2-carboxylate is sourced from PubChem (CID 3534468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).