[2-(4-ethoxy-2-nitroanilino)-2-oxoethyl] 5-oxopyrrolidine-2-carboxylate

C15H17N3O7 — CID 3273284

IUPAC[2-(4-ethoxy-2-nitroanilino)-2-oxoethyl] 5-oxopyrrolidine-2-carboxylate
SMILESCCOc1ccc(NC(=O)COC(=O)C2CCC(=O)N2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H17N3O7/c1-2-24-9-3-4-10(12(7-9)18(22)23)16-14(20)8-25-15(21)11-5-6-13(19)17-11/h3-4,7,11H,2,5-6,8H2,1H3,(H,16,20)(H,17,19)
InChIKeyDLEFTMNTRIWNLN-UHFFFAOYSA-N
MW351.32 g/mol
LogP0.75
Rot. Bonds7

About [2-(4-ethoxy-2-nitroanilino)-2-oxoethyl] 5-oxopyrrolidine-2-carboxylate

[2-(4-ethoxy-2-nitroanilino)-2-oxoethyl] 5-oxopyrrolidine-2-carboxylate (PubChem CID 3273284) has the molecular formula C15H17N3O7 and a molecular weight of 351.32 g/mol. Its IUPAC name is [2-(4-ethoxy-2-nitroanilino)-2-oxoethyl] 5-oxopyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[2-(4-ethoxy-2-nitroanilino)-2-oxoethyl] 5-oxopyrrolidine-2-carboxylate
PubChem CID3273284
Molecular FormulaC15H17N3O7
Molecular Weight351.32 g/mol
Exact Mass351.11
IUPAC Name[2-(4-ethoxy-2-nitroanilino)-2-oxoethyl] 5-oxopyrrolidine-2-carboxylate
SMILESCCOc1ccc(NC(=O)COC(=O)C2CCC(=O)N2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H17N3O7/c1-2-24-9-3-4-10(12(7-9)18(22)23)16-14(20)8-25-15(21)11-5-6-13(19)17-11/h3-4,7,11H,2,5-6,8H2,1H3,(H,16,20)(H,17,19)
InChIKeyDLEFTMNTRIWNLN-UHFFFAOYSA-N
XLogP0.75
TPSA136.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.32
LogP ≤ 50.75
H-Bond Donors ≤ 52
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-Ethoxyanilino)-2-oxoethyl] 5-oxopyrrolidine-2-carboxylate
CID 4791784
N-(2-furylmethyl)-N'-(4-methoxy-2-nitrophenyl)succinamide
CID 6456698
N-[5-methoxy-2-(1-pyrrolidinyl)phenyl]-5-nitro-2-furamide
CID 6496961
N-(4-methoxy-2-nitrophenyl)furan-2-carboxamide
CID 2787073
N-(4-ethoxy-2-nitrophenyl)furan-2-carboxamide
CID 2852574
[2-(4-Methoxy-2-nitroanilino)-2-oxoethyl] propanoate
CID 5046782
(S)-2-(4-nitrophenoxy)-N-(2-oxotetrahydrofuran-3-yl)acetamide
CID 44581741
[2-(4-Methoxy-2-nitroanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate
CID 4840356
N~1~-(4-Methoxy-2-nitrophenyl)-4-oxo-4-(1-pyrrolidinyl)butanamide
CID 6456706
N~1~-(4-Methoxy-2-nitrophenyl)-4-morpholino-4-oxobutanamide
CID 6456709
N-(4-methoxy-2-nitrophenyl)-5-methylfuran-2-carboxamide
CID 2932859
Furan-2-carboxylic acid {1-[(4-methoxy-2-nitro-phenylcarbamoyl)-methyl]-piperidin-4-yl}-amide
CID 3220832

Frequently Asked Questions

What is the IUPAC name of [2-(4-ethoxy-2-nitroanilino)-2-oxoethyl] 5-oxopyrrolidine-2-carboxylate?
The IUPAC name of [2-(4-ethoxy-2-nitroanilino)-2-oxoethyl] 5-oxopyrrolidine-2-carboxylate (CID 3273284) is [2-(4-ethoxy-2-nitroanilino)-2-oxoethyl] 5-oxopyrrolidine-2-carboxylate.
What is the SMILES notation for [2-(4-ethoxy-2-nitroanilino)-2-oxoethyl] 5-oxopyrrolidine-2-carboxylate?
The canonical SMILES for [2-(4-ethoxy-2-nitroanilino)-2-oxoethyl] 5-oxopyrrolidine-2-carboxylate is CCOc1ccc(NC(=O)COC(=O)C2CCC(=O)N2)c([N+](=O)[O-])c1.
What is the InChIKey of [2-(4-ethoxy-2-nitroanilino)-2-oxoethyl] 5-oxopyrrolidine-2-carboxylate?
The InChIKey is DLEFTMNTRIWNLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O7/c1-2-24-9-3-4-10(12(7-9)18(22)23)16-14(20)8-25-15(21)11-5-6-13(19)17-11/h3-4,7,11H,2,5-6,8H2,1H3,(H,16,20)(H,17,19).
What are the key properties of [2-(4-ethoxy-2-nitroanilino)-2-oxoethyl] 5-oxopyrrolidine-2-carboxylate?
[2-(4-ethoxy-2-nitroanilino)-2-oxoethyl] 5-oxopyrrolidine-2-carboxylate has a molecular weight of 351.32 g/mol, XLogP of 0.75, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-ethoxy-2-nitroanilino)-2-oxoethyl] 5-oxopyrrolidine-2-carboxylate is sourced from PubChem (CID 3273284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).