[2-(2-methyl-4-nitroanilino)-2-oxoethyl] (2S)-1-methylsulfonylpyrrolidine-2-carboxylate

C15H19N3O7S — CID 55944519

IUPAC[2-(2-methyl-4-nitroanilino)-2-oxoethyl] (2S)-1-methylsulfonylpyrrolidine-2-carboxylate
SMILESCc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)[C@@H]1CCCN1S(C)(=O)=O
InChIInChI=1S/C15H19N3O7S/c1-10-8-11(18(21)22)5-6-12(10)16-14(19)9-25-15(20)13-4-3-7-17(13)26(2,23)24/h5-6,8,13H,3-4,7,9H2,1-2H3,(H,16,19)/t13-/m0/s1
InChIKeyFQPVBCJJHSKZRU-ZDUSSCGKSA-N
MW385.40 g/mol
LogP0.81
Rot. Bonds6

About [2-(2-methyl-4-nitroanilino)-2-oxoethyl] (2S)-1-methylsulfonylpyrrolidine-2-carboxylate

[2-(2-methyl-4-nitroanilino)-2-oxoethyl] (2S)-1-methylsulfonylpyrrolidine-2-carboxylate (PubChem CID 55944519) has the molecular formula C15H19N3O7S and a molecular weight of 385.40 g/mol. Its IUPAC name is [2-(2-methyl-4-nitroanilino)-2-oxoethyl] (2S)-1-methylsulfonylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[2-(2-methyl-4-nitroanilino)-2-oxoethyl] (2S)-1-methylsulfonylpyrrolidine-2-carboxylate
PubChem CID55944519
Molecular FormulaC15H19N3O7S
Molecular Weight385.40 g/mol
Exact Mass385.09
IUPAC Name[2-(2-methyl-4-nitroanilino)-2-oxoethyl] (2S)-1-methylsulfonylpyrrolidine-2-carboxylate
SMILESCc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)[C@@H]1CCCN1S(C)(=O)=O
InChIInChI=1S/C15H19N3O7S/c1-10-8-11(18(21)22)5-6-12(10)16-14(19)9-25-15(20)13-4-3-7-17(13)26(2,23)24/h5-6,8,13H,3-4,7,9H2,1-2H3,(H,16,19)/t13-/m0/s1
InChIKeyFQPVBCJJHSKZRU-ZDUSSCGKSA-N
XLogP0.81
TPSA135.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.40
LogP ≤ 50.81
H-Bond Donors ≤ 51
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'}

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Related Compounds

[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 1-propylsulfonylpyrrolidine-2-carboxylate
CID 42921045
trans-[2-(2-methyl-4-nitroanilino)-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate
CID 8019633
[2-(2-nitroanilino)-2-oxoethyl] 1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 46517289
[2-(3,5-difluoroanilino)-2-oxoethyl] (2S)-1-methylsulfonylpyrrolidine-2-carboxylate
CID 55936848
[2-(2-methyl-4-nitroanilino)-2-oxoethyl] (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 8846982
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
CID 9491755
[2-(2-methyl-4-nitroanilino)-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate
CID 7849159
3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-(2-methyl-4-nitrophenyl)propanamide
CID 110921497
N-(2-methyl-4-nitrophenyl)-2-piperidin-4-yloxyacetamide
CID 63876721
1-O-methyl 4-O-[2-(2-methyl-4-nitroanilino)-2-oxoethyl] benzene-1,4-dicarboxylate
CID 18085476
2-(2-methyl-4-nitrophenoxy)-N-(2-methyl-4-nitrophenyl)acetamide
CID 19237188
[2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl] 1-methylsulfonylpyrrolidine-2-carboxylate
CID 55359156

Frequently Asked Questions

What is the IUPAC name of [2-(2-methyl-4-nitroanilino)-2-oxoethyl] (2S)-1-methylsulfonylpyrrolidine-2-carboxylate?
The IUPAC name of [2-(2-methyl-4-nitroanilino)-2-oxoethyl] (2S)-1-methylsulfonylpyrrolidine-2-carboxylate (CID 55944519) is [2-(2-methyl-4-nitroanilino)-2-oxoethyl] (2S)-1-methylsulfonylpyrrolidine-2-carboxylate.
What is the SMILES notation for [2-(2-methyl-4-nitroanilino)-2-oxoethyl] (2S)-1-methylsulfonylpyrrolidine-2-carboxylate?
The canonical SMILES for [2-(2-methyl-4-nitroanilino)-2-oxoethyl] (2S)-1-methylsulfonylpyrrolidine-2-carboxylate is Cc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)[C@@H]1CCCN1S(C)(=O)=O.
What is the InChIKey of [2-(2-methyl-4-nitroanilino)-2-oxoethyl] (2S)-1-methylsulfonylpyrrolidine-2-carboxylate?
The InChIKey is FQPVBCJJHSKZRU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H19N3O7S/c1-10-8-11(18(21)22)5-6-12(10)16-14(19)9-25-15(20)13-4-3-7-17(13)26(2,23)24/h5-6,8,13H,3-4,7,9H2,1-2H3,(H,16,19)/t13-/m0/s1.
What are the key properties of [2-(2-methyl-4-nitroanilino)-2-oxoethyl] (2S)-1-methylsulfonylpyrrolidine-2-carboxylate?
[2-(2-methyl-4-nitroanilino)-2-oxoethyl] (2S)-1-methylsulfonylpyrrolidine-2-carboxylate has a molecular weight of 385.40 g/mol, XLogP of 0.81, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methyl-4-nitroanilino)-2-oxoethyl] (2S)-1-methylsulfonylpyrrolidine-2-carboxylate is sourced from PubChem (CID 55944519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).