(3-nitrophenyl)sulfonyl (2R)-1-methylpyrrolidine-2-carboxylate

C12H14N2O6S — CID 174808286

IUPAC(3-nitrophenyl)sulfonyl (2R)-1-methylpyrrolidine-2-carboxylate
SMILESCN1CCC[C@@H]1C(=O)OS(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H14N2O6S/c1-13-7-3-6-11(13)12(15)20-21(18,19)10-5-2-4-9(8-10)14(16)17/h2,4-5,8,11H,3,6-7H2,1H3/t11-/m1/s1
InChIKeySSDQOQBXERWTTC-LLVKDONJSA-N
MW314.32 g/mol
LogP0.92
Rot. Bonds4

About (3-nitrophenyl)sulfonyl (2R)-1-methylpyrrolidine-2-carboxylate

(3-nitrophenyl)sulfonyl (2R)-1-methylpyrrolidine-2-carboxylate (PubChem CID 174808286) has the molecular formula C12H14N2O6S and a molecular weight of 314.32 g/mol. Its IUPAC name is (3-nitrophenyl)sulfonyl (2R)-1-methylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Name(3-nitrophenyl)sulfonyl (2R)-1-methylpyrrolidine-2-carboxylate
PubChem CID174808286
Molecular FormulaC12H14N2O6S
Molecular Weight314.32 g/mol
Exact Mass314.06
IUPAC Name(3-nitrophenyl)sulfonyl (2R)-1-methylpyrrolidine-2-carboxylate
SMILESCN1CCC[C@@H]1C(=O)OS(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H14N2O6S/c1-13-7-3-6-11(13)12(15)20-21(18,19)10-5-2-4-9(8-10)14(16)17/h2,4-5,8,11H,3,6-7H2,1H3/t11-/m1/s1
InChIKeySSDQOQBXERWTTC-LLVKDONJSA-N
XLogP0.92
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.32
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

1-(4-Nitro-benzenesulfonyl)-pyrrolidine-2-carboxylic acid methyl ester
CID 3101216
1-[(4-Nitrophenyl)sulfonyl]pyrrolidine-2-carboxylic acid
CID 2787072
1-(3-Nitrobenzenesulfonyl)pyrrolidine-2-carboxylic acid
CID 3113723
1-[(3-Nitrophenyl)sulfonyl]piperidine-2-carboxylic acid
CID 2769967
(2S)-1-(4-nitrophenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 721326
(S)-methyl 1-((4-nitrophenyl)sulfonyl)pyrrolidine-2-carboxylate
CID 819487
methyl (2R,4R)-4-fluoro-1-(4-nitrophenyl)sulfinylpyrrolidine-2-carboxylate
CID 68786077
Methyl 4-fluoro-1-(4-nitrophenyl)sulfinylpyrrolidine-2-carboxylate
CID 68786325
methyl (2S)-1-(3-fluoro-4-nitrophenyl)sulfonylpyrrolidine-2-carboxylate
CID 142378931
dimethyl (2R,5R)-1-(4-nitrophenyl)sulfonylpyrrolidine-2,5-dicarboxylate
CID 10809271
(2S)-1-(4-fluoro-2-nitrophenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 28548031
(2R)-1-(4-fluoro-2-nitrophenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 28548035

Frequently Asked Questions

What is the IUPAC name of (3-nitrophenyl)sulfonyl (2R)-1-methylpyrrolidine-2-carboxylate?
The IUPAC name of (3-nitrophenyl)sulfonyl (2R)-1-methylpyrrolidine-2-carboxylate (CID 174808286) is (3-nitrophenyl)sulfonyl (2R)-1-methylpyrrolidine-2-carboxylate.
What is the SMILES notation for (3-nitrophenyl)sulfonyl (2R)-1-methylpyrrolidine-2-carboxylate?
The canonical SMILES for (3-nitrophenyl)sulfonyl (2R)-1-methylpyrrolidine-2-carboxylate is CN1CCC[C@@H]1C(=O)OS(=O)(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of (3-nitrophenyl)sulfonyl (2R)-1-methylpyrrolidine-2-carboxylate?
The InChIKey is SSDQOQBXERWTTC-LLVKDONJSA-N. The full InChI is InChI=1S/C12H14N2O6S/c1-13-7-3-6-11(13)12(15)20-21(18,19)10-5-2-4-9(8-10)14(16)17/h2,4-5,8,11H,3,6-7H2,1H3/t11-/m1/s1.
What are the key properties of (3-nitrophenyl)sulfonyl (2R)-1-methylpyrrolidine-2-carboxylate?
(3-nitrophenyl)sulfonyl (2R)-1-methylpyrrolidine-2-carboxylate has a molecular weight of 314.32 g/mol, XLogP of 0.92, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-nitrophenyl)sulfonyl (2R)-1-methylpyrrolidine-2-carboxylate is sourced from PubChem (CID 174808286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).