[(2S)-1-(3-nitroanilino)-1-oxopropan-2-yl] 4-ethoxybenzoate

C18H18N2O6 — CID 2521766

IUPAC[(2S)-1-(3-nitroanilino)-1-oxopropan-2-yl] 4-ethoxybenzoate
SMILESCCOc1ccc(C(=O)O[C@@H](C)C(=O)Nc2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C18H18N2O6/c1-3-25-16-9-7-13(8-10-16)18(22)26-12(2)17(21)19-14-5-4-6-15(11-14)20(23)24/h4-12H,3H2,1-2H3,(H,19,21)/t12-/m0/s1
InChIKeyUXVZFYAGDMQSMN-LBPRGKRZSA-N
MW358.35 g/mol
LogP3.18
Rot. Bonds7

About [(2S)-1-(3-nitroanilino)-1-oxopropan-2-yl] 4-ethoxybenzoate

[(2S)-1-(3-nitroanilino)-1-oxopropan-2-yl] 4-ethoxybenzoate (PubChem CID 2521766) has the molecular formula C18H18N2O6 and a molecular weight of 358.35 g/mol. Its IUPAC name is [(2S)-1-(3-nitroanilino)-1-oxopropan-2-yl] 4-ethoxybenzoate.

Molecular Properties

Compound Name[(2S)-1-(3-nitroanilino)-1-oxopropan-2-yl] 4-ethoxybenzoate
PubChem CID2521766
Molecular FormulaC18H18N2O6
Molecular Weight358.35 g/mol
Exact Mass358.12
IUPAC Name[(2S)-1-(3-nitroanilino)-1-oxopropan-2-yl] 4-ethoxybenzoate
SMILESCCOc1ccc(C(=O)O[C@@H](C)C(=O)Nc2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C18H18N2O6/c1-3-25-16-9-7-13(8-10-16)18(22)26-12(2)17(21)19-14-5-4-6-15(11-14)20(23)24/h4-12H,3H2,1-2H3,(H,19,21)/t12-/m0/s1
InChIKeyUXVZFYAGDMQSMN-LBPRGKRZSA-N
XLogP3.18
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.35
LogP ≤ 53.18
H-Bond Donors ≤ 51
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 [(2S)-1-(3-nitroanilino)-1-oxopropan-2-yl] 4-ethoxybenzoate 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

[(2R)-1-(3-nitroanilino)-1-oxopropan-2-yl] 4-(hydroxymethyl)benzoate
CID 2537778
[(2R)-1-(3-nitroanilino)-1-oxopropan-2-yl] 4-bromobenzoate
CID 2625561
[(2R)-1-(3-nitroanilino)-1-oxopropan-2-yl] 4-(diethylamino)benzoate
CID 2092399
[1-(3-acetylanilino)-1-oxopropan-2-yl] 4-ethoxybenzoate
CID 6915084
[(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 3-nitrobenzoate
CID 7476756
[1-(3-nitroanilino)-1-oxopropan-2-yl] 3,4-difluorobenzoate
CID 55375835
[(2R)-1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 4-ethoxybenzoate
CID 40898250
[1-(3-methylanilino)-1-oxopropan-2-yl] 4-ethoxy-3-nitrobenzoate
CID 46809257
[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 4-ethoxy-3-nitrobenzoate
CID 9389044
1-[(1S)-1-(4-ethoxyphenyl)ethyl]-3-(3-nitrophenyl)urea
CID 971988
[(2R)-1-(3-nitroanilino)-1-oxopropan-2-yl] 5-methylfuran-2-carboxylate
CID 2626072
1-[1-(4-ethoxyphenyl)ethyl]-3-(3-nitrophenyl)urea
CID 2957728

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(3-nitroanilino)-1-oxopropan-2-yl] 4-ethoxybenzoate?
The IUPAC name of [(2S)-1-(3-nitroanilino)-1-oxopropan-2-yl] 4-ethoxybenzoate (CID 2521766) is [(2S)-1-(3-nitroanilino)-1-oxopropan-2-yl] 4-ethoxybenzoate.
What is the SMILES notation for [(2S)-1-(3-nitroanilino)-1-oxopropan-2-yl] 4-ethoxybenzoate?
The canonical SMILES for [(2S)-1-(3-nitroanilino)-1-oxopropan-2-yl] 4-ethoxybenzoate is CCOc1ccc(C(=O)O[C@@H](C)C(=O)Nc2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of [(2S)-1-(3-nitroanilino)-1-oxopropan-2-yl] 4-ethoxybenzoate?
The InChIKey is UXVZFYAGDMQSMN-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H18N2O6/c1-3-25-16-9-7-13(8-10-16)18(22)26-12(2)17(21)19-14-5-4-6-15(11-14)20(23)24/h4-12H,3H2,1-2H3,(H,19,21)/t12-/m0/s1.
What are the key properties of [(2S)-1-(3-nitroanilino)-1-oxopropan-2-yl] 4-ethoxybenzoate?
[(2S)-1-(3-nitroanilino)-1-oxopropan-2-yl] 4-ethoxybenzoate has a molecular weight of 358.35 g/mol, XLogP of 3.18, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(3-nitroanilino)-1-oxopropan-2-yl] 4-ethoxybenzoate is sourced from PubChem (CID 2521766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).