(2S)-1-(4-nitrophenyl)sulfonylpyrrolidine-2-carboxylic acid

C11H12N2O6S — CID 721326

IUPAC(2S)-1-(4-nitrophenyl)sulfonylpyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H12N2O6S/c14-11(15)10-2-1-7-12(10)20(18,19)9-5-3-8(4-6-9)13(16)17/h3-6,10H,1-2,7H2,(H,14,15)/t10-/m0/s1
InChIKeyNBPIPGHKYHUOGV-JTQLQIEISA-N
MW300.29 g/mol
LogP0.83
Rot. Bonds4

About (2S)-1-(4-nitrophenyl)sulfonylpyrrolidine-2-carboxylic acid

(2S)-1-(4-nitrophenyl)sulfonylpyrrolidine-2-carboxylic acid (PubChem CID 721326) has the molecular formula C11H12N2O6S and a molecular weight of 300.29 g/mol. Its IUPAC name is (2S)-1-(4-nitrophenyl)sulfonylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-(4-nitrophenyl)sulfonylpyrrolidine-2-carboxylic acid
PubChem CID721326
Molecular FormulaC11H12N2O6S
Molecular Weight300.29 g/mol
Exact Mass300.04
IUPAC Name(2S)-1-(4-nitrophenyl)sulfonylpyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H12N2O6S/c14-11(15)10-2-1-7-12(10)20(18,19)9-5-3-8(4-6-9)13(16)17/h3-6,10H,1-2,7H2,(H,14,15)/t10-/m0/s1
InChIKeyNBPIPGHKYHUOGV-JTQLQIEISA-N
XLogP0.83
TPSA117.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.29
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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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-nitrophenyl)sulfonylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-(4-nitrophenyl)sulfonylpyrrolidine-2-carboxylic acid (CID 721326) is (2S)-1-(4-nitrophenyl)sulfonylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-(4-nitrophenyl)sulfonylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-(4-nitrophenyl)sulfonylpyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1CCCN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (2S)-1-(4-nitrophenyl)sulfonylpyrrolidine-2-carboxylic acid?
The InChIKey is NBPIPGHKYHUOGV-JTQLQIEISA-N. The full InChI is InChI=1S/C11H12N2O6S/c14-11(15)10-2-1-7-12(10)20(18,19)9-5-3-8(4-6-9)13(16)17/h3-6,10H,1-2,7H2,(H,14,15)/t10-/m0/s1.
What are the key properties of (2S)-1-(4-nitrophenyl)sulfonylpyrrolidine-2-carboxylic acid?
(2S)-1-(4-nitrophenyl)sulfonylpyrrolidine-2-carboxylic acid has a molecular weight of 300.29 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 (2S)-1-(4-nitrophenyl)sulfonylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 721326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).