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

C17H17N3O8S — CID 2123754

IUPAC[2-oxo-2-(1H-pyrrol-2-yl)ethyl] (2S,4R)-4-hydroxy-1-(2-nitrophenyl)sulfonylpyrrolidine-2-carboxylate
SMILESO=C(COC(=O)[C@@H]1C[C@@H](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/t11-,14+/m1/s1
InChIKeyLQQDOOCIAKRJMF-RISCZKNCSA-N
MW423.40 g/mol
LogP0.47
Rot. Bonds7

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

[2-oxo-2-(1H-pyrrol-2-yl)ethyl] (2S,4R)-4-hydroxy-1-(2-nitrophenyl)sulfonylpyrrolidine-2-carboxylate (PubChem CID 2123754) 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] (2S,4R)-4-hydroxy-1-(2-nitrophenyl)sulfonylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(1H-pyrrol-2-yl)ethyl] (2S,4R)-4-hydroxy-1-(2-nitrophenyl)sulfonylpyrrolidine-2-carboxylate
PubChem CID2123754
Molecular FormulaC17H17N3O8S
Molecular Weight423.40 g/mol
Exact Mass423.07
IUPAC Name[2-oxo-2-(1H-pyrrol-2-yl)ethyl] (2S,4R)-4-hydroxy-1-(2-nitrophenyl)sulfonylpyrrolidine-2-carboxylate
SMILESO=C(COC(=O)[C@@H]1C[C@@H](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/t11-,14+/m1/s1
InChIKeyLQQDOOCIAKRJMF-RISCZKNCSA-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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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] (2S,4R)-4-hydroxy-1-(2-nitrophenyl)sulfonylpyrrolidine-2-carboxylate?
The IUPAC name of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] (2S,4R)-4-hydroxy-1-(2-nitrophenyl)sulfonylpyrrolidine-2-carboxylate (CID 2123754) is [2-oxo-2-(1H-pyrrol-2-yl)ethyl] (2S,4R)-4-hydroxy-1-(2-nitrophenyl)sulfonylpyrrolidine-2-carboxylate.
What is the SMILES notation for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] (2S,4R)-4-hydroxy-1-(2-nitrophenyl)sulfonylpyrrolidine-2-carboxylate?
The canonical SMILES for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] (2S,4R)-4-hydroxy-1-(2-nitrophenyl)sulfonylpyrrolidine-2-carboxylate is O=C(COC(=O)[C@@H]1C[C@@H](O)CN1S(=O)(=O)c1ccccc1[N+](=O)[O-])c1ccc[nH]1.
What is the InChIKey of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] (2S,4R)-4-hydroxy-1-(2-nitrophenyl)sulfonylpyrrolidine-2-carboxylate?
The InChIKey is LQQDOOCIAKRJMF-RISCZKNCSA-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/t11-,14+/m1/s1.
What are the key properties of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] (2S,4R)-4-hydroxy-1-(2-nitrophenyl)sulfonylpyrrolidine-2-carboxylate?
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] (2S,4R)-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] (2S,4R)-4-hydroxy-1-(2-nitrophenyl)sulfonylpyrrolidine-2-carboxylate is sourced from PubChem (CID 2123754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).