1-(3-fluoro-4-nitrophenyl)sulfonylpyrrolidine-3-carboxylic acid

C11H11FN2O6S — CID 82846589

IUPAC1-(3-fluoro-4-nitrophenyl)sulfonylpyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])c(F)c2)C1
InChIInChI=1S/C11H11FN2O6S/c12-9-5-8(1-2-10(9)14(17)18)21(19,20)13-4-3-7(6-13)11(15)16/h1-2,5,7H,3-4,6H2,(H,15,16)
InChIKeyMNFHKIBPBGKZCP-UHFFFAOYSA-N
MW318.28 g/mol
LogP0.83
Rot. Bonds4

About 1-(3-fluoro-4-nitrophenyl)sulfonylpyrrolidine-3-carboxylic acid

1-(3-fluoro-4-nitrophenyl)sulfonylpyrrolidine-3-carboxylic acid (PubChem CID 82846589) has the molecular formula C11H11FN2O6S and a molecular weight of 318.28 g/mol. Its IUPAC name is 1-(3-fluoro-4-nitrophenyl)sulfonylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(3-fluoro-4-nitrophenyl)sulfonylpyrrolidine-3-carboxylic acid
PubChem CID82846589
Molecular FormulaC11H11FN2O6S
Molecular Weight318.28 g/mol
Exact Mass318.03
IUPAC Name1-(3-fluoro-4-nitrophenyl)sulfonylpyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])c(F)c2)C1
InChIInChI=1S/C11H11FN2O6S/c12-9-5-8(1-2-10(9)14(17)18)21(19,20)13-4-3-7(6-13)11(15)16/h1-2,5,7H,3-4,6H2,(H,15,16)
InChIKeyMNFHKIBPBGKZCP-UHFFFAOYSA-N
XLogP0.83
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 ≤ 50.83
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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Related Compounds

(3R)-1-(3-fluoro-4-nitrophenyl)sulfonylpyrrolidin-3-ol
CID 82854595
1-(3-fluoro-4-nitrophenyl)sulfonylpiperidin-4-amine
CID 82855183
(3S)-1-(4-fluorophenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 93083334
1-(3-fluoro-4-nitrophenyl)sulfonyl-3-methylpiperidine
CID 82840446
2-[1-(3-fluoro-4-nitrophenyl)sulfonylazetidin-3-yl]acetic acid
CID 82846592
1-(4-methyl-3-nitrophenyl)sulfonylpiperidine-3-carboxylic acid
CID 45475685
1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidine-3-carboxylic acid
CID 63030803
(3R)-1-(4-bromo-3-methylphenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 129368746
1-(3-fluoro-4-nitrophenyl)sulfonyl-4,4-dimethylpiperidine
CID 82847121
(3R)-1-(4-fluoro-3-nitrophenyl)sulfonylpyrrolidin-3-amine
CID 115301727
1-(3-chloro-4-cyanophenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 115776583
2-ethyl-4-(3-fluoro-4-nitrophenyl)sulfonylmorpholine
CID 82846633

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-4-nitrophenyl)sulfonylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(3-fluoro-4-nitrophenyl)sulfonylpyrrolidine-3-carboxylic acid (CID 82846589) is 1-(3-fluoro-4-nitrophenyl)sulfonylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(3-fluoro-4-nitrophenyl)sulfonylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(3-fluoro-4-nitrophenyl)sulfonylpyrrolidine-3-carboxylic acid is O=C(O)C1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])c(F)c2)C1.
What is the InChIKey of 1-(3-fluoro-4-nitrophenyl)sulfonylpyrrolidine-3-carboxylic acid?
The InChIKey is MNFHKIBPBGKZCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FN2O6S/c12-9-5-8(1-2-10(9)14(17)18)21(19,20)13-4-3-7(6-13)11(15)16/h1-2,5,7H,3-4,6H2,(H,15,16).
What are the key properties of 1-(3-fluoro-4-nitrophenyl)sulfonylpyrrolidine-3-carboxylic acid?
1-(3-fluoro-4-nitrophenyl)sulfonylpyrrolidine-3-carboxylic acid has a molecular weight of 318.28 g/mol, XLogP of 0.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-4-nitrophenyl)sulfonylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 82846589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).