[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate

C19H22N2O7 — CID 7187264

IUPAC[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)C1C[C@H]2CCC[C@@H](C1)C2=O
InChIInChI=1S/C19H22N2O7/c1-27-16-9-14(21(25)26)5-6-15(16)20-17(22)10-28-19(24)13-7-11-3-2-4-12(8-13)18(11)23/h5-6,9,11-13H,2-4,7-8,10H2,1H3,(H,20,22)/t11-,12+,13?
InChIKeyJZPYUIWXJZXMJS-FUNVUKJBSA-N
MW390.39 g/mol
LogP2.48
Rot. Bonds6

About [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate

[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate (PubChem CID 7187264) has the molecular formula C19H22N2O7 and a molecular weight of 390.39 g/mol. Its IUPAC name is [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate.

Molecular Properties

Compound Name[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
PubChem CID7187264
Molecular FormulaC19H22N2O7
Molecular Weight390.39 g/mol
Exact Mass390.14
IUPAC Name[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)C1C[C@H]2CCC[C@@H](C1)C2=O
InChIInChI=1S/C19H22N2O7/c1-27-16-9-14(21(25)26)5-6-15(16)20-17(22)10-28-19(24)13-7-11-3-2-4-12(8-13)18(11)23/h5-6,9,11-13H,2-4,7-8,10H2,1H3,(H,20,22)/t11-,12+,13?
InChIKeyJZPYUIWXJZXMJS-FUNVUKJBSA-N
XLogP2.48
TPSA124.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.39
LogP ≤ 52.48
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'}

Analyze [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-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-(2-methoxy-4-nitroanilino)-2-oxoethyl] 4-butylcyclohexane-1-carboxylate
CID 40629654
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate
CID 55324230
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2-(2,4,6-trimethylphenoxy)acetate
CID 7997982
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2-phenoxyacetate
CID 4151536
[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 16958435
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 1-(thiophene-2-carbonyl)piperidine-4-carboxylate
CID 27542012
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] pyridine-4-carboxylate
CID 7788460
N-(2-methoxy-4-nitrophenyl)-2-(2-methoxyphenoxy)acetamide
CID 7720081
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 3-(2-methoxyphenyl)propanoate
CID 8524359
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 3-(3-methyl-2-oxobenzimidazol-1-yl)propanoate
CID 42316196
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2,5-dimethoxybenzoate
CID 7587008
2-(2,4-dinitrophenoxy)-N-(2-methoxy-4-nitrophenyl)acetamide
CID 17359269

Frequently Asked Questions

What is the IUPAC name of [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate?
The IUPAC name of [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate (CID 7187264) is [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate.
What is the SMILES notation for [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate?
The canonical SMILES for [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate is COc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)C1C[C@H]2CCC[C@@H](C1)C2=O.
What is the InChIKey of [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate?
The InChIKey is JZPYUIWXJZXMJS-FUNVUKJBSA-N. The full InChI is InChI=1S/C19H22N2O7/c1-27-16-9-14(21(25)26)5-6-15(16)20-17(22)10-28-19(24)13-7-11-3-2-4-12(8-13)18(11)23/h5-6,9,11-13H,2-4,7-8,10H2,1H3,(H,20,22)/t11-,12+,13?.
What are the key properties of [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate?
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate has a molecular weight of 390.39 g/mol, XLogP of 2.48, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate is sourced from PubChem (CID 7187264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).