[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] (2R)-5-oxopyrrolidine-2-carboxylate

C15H17N3O6 — CID 7811577

IUPAC[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] (2R)-5-oxopyrrolidine-2-carboxylate
SMILESCc1cc(NC(=O)COC(=O)[C@H]2CCC(=O)N2)c([N+](=O)[O-])cc1C
InChIInChI=1S/C15H17N3O6/c1-8-5-11(12(18(22)23)6-9(8)2)17-14(20)7-24-15(21)10-3-4-13(19)16-10/h5-6,10H,3-4,7H2,1-2H3,(H,16,19)(H,17,20)/t10-/m1/s1
InChIKeyCKIXNNLLBYULIX-SNVBAGLBSA-N
MW335.32 g/mol
LogP0.97
Rot. Bonds5

About [2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] (2R)-5-oxopyrrolidine-2-carboxylate

[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] (2R)-5-oxopyrrolidine-2-carboxylate (PubChem CID 7811577) has the molecular formula C15H17N3O6 and a molecular weight of 335.32 g/mol. Its IUPAC name is [2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] (2R)-5-oxopyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] (2R)-5-oxopyrrolidine-2-carboxylate
PubChem CID7811577
Molecular FormulaC15H17N3O6
Molecular Weight335.32 g/mol
Exact Mass335.11
IUPAC Name[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] (2R)-5-oxopyrrolidine-2-carboxylate
SMILESCc1cc(NC(=O)COC(=O)[C@H]2CCC(=O)N2)c([N+](=O)[O-])cc1C
InChIInChI=1S/C15H17N3O6/c1-8-5-11(12(18(22)23)6-9(8)2)17-14(20)7-24-15(21)10-3-4-13(19)16-10/h5-6,10H,3-4,7H2,1-2H3,(H,16,19)(H,17,20)/t10-/m1/s1
InChIKeyCKIXNNLLBYULIX-SNVBAGLBSA-N
XLogP0.97
TPSA127.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.32
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] (2R)-5-oxopyrrolidine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 5-oxopyrrolidine-2-carboxylate
CID 3930220
[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] butanoate
CID 7796981
[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] adamantane-1-carboxylate
CID 4201775
[2-(2,4-dichloroanilino)-2-oxoethyl] (2R)-5-oxopyrrolidine-2-carboxylate
CID 2363583
[2-(2-bromoanilino)-2-oxoethyl] (2S)-5-oxopyrrolidine-2-carboxylate
CID 2412660
2-[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethoxy]acetic acid
CID 60708232
[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2-(3,4-dimethylphenoxy)acetate
CID 8924023
[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 4-nitrobenzoate
CID 4856935
[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-yloxy)acetate
CID 7235176
N-(4,5-dimethyl-2-nitrophenyl)-2-piperidin-4-ylacetamide
CID 62098447
[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2,4-dimethylbenzoate
CID 8647917
[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] (3R)-3-phenylbutanoate
CID 7266186

Frequently Asked Questions

What is the IUPAC name of [2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] (2R)-5-oxopyrrolidine-2-carboxylate?
The IUPAC name of [2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] (2R)-5-oxopyrrolidine-2-carboxylate (CID 7811577) is [2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] (2R)-5-oxopyrrolidine-2-carboxylate.
What is the SMILES notation for [2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] (2R)-5-oxopyrrolidine-2-carboxylate?
The canonical SMILES for [2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] (2R)-5-oxopyrrolidine-2-carboxylate is Cc1cc(NC(=O)COC(=O)[C@H]2CCC(=O)N2)c([N+](=O)[O-])cc1C.
What is the InChIKey of [2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] (2R)-5-oxopyrrolidine-2-carboxylate?
The InChIKey is CKIXNNLLBYULIX-SNVBAGLBSA-N. The full InChI is InChI=1S/C15H17N3O6/c1-8-5-11(12(18(22)23)6-9(8)2)17-14(20)7-24-15(21)10-3-4-13(19)16-10/h5-6,10H,3-4,7H2,1-2H3,(H,16,19)(H,17,20)/t10-/m1/s1.
What are the key properties of [2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] (2R)-5-oxopyrrolidine-2-carboxylate?
[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] (2R)-5-oxopyrrolidine-2-carboxylate has a molecular weight of 335.32 g/mol, XLogP of 0.97, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] (2R)-5-oxopyrrolidine-2-carboxylate is sourced from PubChem (CID 7811577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).