(2R)-1-(4-fluoro-2-nitrophenyl)sulfonylpyrrolidine-2-carboxylic acid

C11H11FN2O6S — CID 28548035

IUPAC(2R)-1-(4-fluoro-2-nitrophenyl)sulfonylpyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@H]1CCCN1S(=O)(=O)c1ccc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C11H11FN2O6S/c12-7-3-4-10(9(6-7)14(17)18)21(19,20)13-5-1-2-8(13)11(15)16/h3-4,6,8H,1-2,5H2,(H,15,16)/t8-/m1/s1
InChIKeyKMXTWRMDKAXGAQ-MRVPVSSYSA-N
MW318.28 g/mol
LogP0.97
Rot. Bonds4

About (2R)-1-(4-fluoro-2-nitrophenyl)sulfonylpyrrolidine-2-carboxylic acid

(2R)-1-(4-fluoro-2-nitrophenyl)sulfonylpyrrolidine-2-carboxylic acid (PubChem CID 28548035) has the molecular formula C11H11FN2O6S and a molecular weight of 318.28 g/mol. Its IUPAC name is (2R)-1-(4-fluoro-2-nitrophenyl)sulfonylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-(4-fluoro-2-nitrophenyl)sulfonylpyrrolidine-2-carboxylic acid
PubChem CID28548035
Molecular FormulaC11H11FN2O6S
Molecular Weight318.28 g/mol
Exact Mass318.03
IUPAC Name(2R)-1-(4-fluoro-2-nitrophenyl)sulfonylpyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@H]1CCCN1S(=O)(=O)c1ccc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C11H11FN2O6S/c12-7-3-4-10(9(6-7)14(17)18)21(19,20)13-5-1-2-8(13)11(15)16/h3-4,6,8H,1-2,5H2,(H,15,16)/t8-/m1/s1
InChIKeyKMXTWRMDKAXGAQ-MRVPVSSYSA-N
XLogP0.97
TPSA117.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.28
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (2R)-1-(4-fluoro-2-nitrophenyl)sulfonylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2R)-1-(4-fluoro-2-nitrophenyl)sulfonylpyrrolidine-2-carboxylic acid (CID 28548035) is (2R)-1-(4-fluoro-2-nitrophenyl)sulfonylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R)-1-(4-fluoro-2-nitrophenyl)sulfonylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R)-1-(4-fluoro-2-nitrophenyl)sulfonylpyrrolidine-2-carboxylic acid is O=C(O)[C@H]1CCCN1S(=O)(=O)c1ccc(F)cc1[N+](=O)[O-].
What is the InChIKey of (2R)-1-(4-fluoro-2-nitrophenyl)sulfonylpyrrolidine-2-carboxylic acid?
The InChIKey is KMXTWRMDKAXGAQ-MRVPVSSYSA-N. The full InChI is InChI=1S/C11H11FN2O6S/c12-7-3-4-10(9(6-7)14(17)18)21(19,20)13-5-1-2-8(13)11(15)16/h3-4,6,8H,1-2,5H2,(H,15,16)/t8-/m1/s1.
What are the key properties of (2R)-1-(4-fluoro-2-nitrophenyl)sulfonylpyrrolidine-2-carboxylic acid?
(2R)-1-(4-fluoro-2-nitrophenyl)sulfonylpyrrolidine-2-carboxylic acid has a molecular weight of 318.28 g/mol, XLogP of 0.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(4-fluoro-2-nitrophenyl)sulfonylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 28548035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).