diethyl (1S,2S,3S)-4-methyl-2-(3-nitrophenyl)-6-oxocyclohex-4-ene-1,3-dicarboxylate

C19H21NO7 — CID 1308087

IUPACdiethyl (1S,2S,3S)-4-methyl-2-(3-nitrophenyl)-6-oxocyclohex-4-ene-1,3-dicarboxylate
SMILESCCOC(=O)[C@@H]1C(C)=CC(=O)[C@@H](C(=O)OCC)[C@H]1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H21NO7/c1-4-26-18(22)15-11(3)9-14(21)17(19(23)27-5-2)16(15)12-7-6-8-13(10-12)20(24)25/h6-10,15-17H,4-5H2,1-3H3/t15-,16+,17-/m1/s1
InChIKeyFRNMTWXQMUDELL-IXDOHACOSA-N
MW375.38 g/mol
LogP2.57
Rot. Bonds6

About diethyl (1S,2S,3S)-4-methyl-2-(3-nitrophenyl)-6-oxocyclohex-4-ene-1,3-dicarboxylate

diethyl (1S,2S,3S)-4-methyl-2-(3-nitrophenyl)-6-oxocyclohex-4-ene-1,3-dicarboxylate (PubChem CID 1308087) has the molecular formula C19H21NO7 and a molecular weight of 375.38 g/mol. Its IUPAC name is diethyl (1S,2S,3S)-4-methyl-2-(3-nitrophenyl)-6-oxocyclohex-4-ene-1,3-dicarboxylate.

Molecular Properties

Compound Namediethyl (1S,2S,3S)-4-methyl-2-(3-nitrophenyl)-6-oxocyclohex-4-ene-1,3-dicarboxylate
PubChem CID1308087
Molecular FormulaC19H21NO7
Molecular Weight375.38 g/mol
Exact Mass375.13
IUPAC Namediethyl (1S,2S,3S)-4-methyl-2-(3-nitrophenyl)-6-oxocyclohex-4-ene-1,3-dicarboxylate
SMILESCCOC(=O)[C@@H]1C(C)=CC(=O)[C@@H](C(=O)OCC)[C@H]1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H21NO7/c1-4-26-18(22)15-11(3)9-14(21)17(19(23)27-5-2)16(15)12-7-6-8-13(10-12)20(24)25/h6-10,15-17H,4-5H2,1-3H3/t15-,16+,17-/m1/s1
InChIKeyFRNMTWXQMUDELL-IXDOHACOSA-N
XLogP2.57
TPSA112.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.38
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze diethyl (1S,2S,3S)-4-methyl-2-(3-nitrophenyl)-6-oxocyclohex-4-ene-1,3-dicarboxylate 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

ethyl 4-(4-fluorophenyl)-6-(3-nitrophenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 5173480
ethyl (2R,3R)-3-(3-nitrophenyl)oxirane-2-carboxylate
CID 101247009
ethyl (4S)-6-amino-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7591960
ethyl (2R,3R)-1-(4-methylphenyl)-2-(3-nitrophenyl)-4,5-dioxopyrrolidine-3-carboxylate
CID 7529727
ethyl (4S)-4-(3-nitrophenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 741202
1,3-dinitrobenzene;ethyl butanoate
CID 174738528
diethyl 2,6-diamino-3-methyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate
CID 54155695
[3,5-bis(ethoxycarbonyl)-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridin-6-yl]methyl-tributylazanium
CID 54370888
ethyl 6-(3-chlorophenyl)-4-(4-nitrophenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 10982243
bis(2-methylpropyl) (1R,2R,3S,4S)-4-hydroxy-4-methyl-2-(3-nitrophenyl)-6-oxocyclohexane-1,3-dicarboxylate
CID 51667001
ethyl 2-(4-methoxy-3-methylbenzoyl)-3-(3-nitrophenyl)cyclopropane-1-carboxylate
CID 10596116
ethyl (1S,6S)-4-(4-nitrophenyl)-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate
CID 7411054

Frequently Asked Questions

What is the IUPAC name of diethyl (1S,2S,3S)-4-methyl-2-(3-nitrophenyl)-6-oxocyclohex-4-ene-1,3-dicarboxylate?
The IUPAC name of diethyl (1S,2S,3S)-4-methyl-2-(3-nitrophenyl)-6-oxocyclohex-4-ene-1,3-dicarboxylate (CID 1308087) is diethyl (1S,2S,3S)-4-methyl-2-(3-nitrophenyl)-6-oxocyclohex-4-ene-1,3-dicarboxylate.
What is the SMILES notation for diethyl (1S,2S,3S)-4-methyl-2-(3-nitrophenyl)-6-oxocyclohex-4-ene-1,3-dicarboxylate?
The canonical SMILES for diethyl (1S,2S,3S)-4-methyl-2-(3-nitrophenyl)-6-oxocyclohex-4-ene-1,3-dicarboxylate is CCOC(=O)[C@@H]1C(C)=CC(=O)[C@@H](C(=O)OCC)[C@H]1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of diethyl (1S,2S,3S)-4-methyl-2-(3-nitrophenyl)-6-oxocyclohex-4-ene-1,3-dicarboxylate?
The InChIKey is FRNMTWXQMUDELL-IXDOHACOSA-N. The full InChI is InChI=1S/C19H21NO7/c1-4-26-18(22)15-11(3)9-14(21)17(19(23)27-5-2)16(15)12-7-6-8-13(10-12)20(24)25/h6-10,15-17H,4-5H2,1-3H3/t15-,16+,17-/m1/s1.
What are the key properties of diethyl (1S,2S,3S)-4-methyl-2-(3-nitrophenyl)-6-oxocyclohex-4-ene-1,3-dicarboxylate?
diethyl (1S,2S,3S)-4-methyl-2-(3-nitrophenyl)-6-oxocyclohex-4-ene-1,3-dicarboxylate has a molecular weight of 375.38 g/mol, XLogP of 2.57, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (1S,2S,3S)-4-methyl-2-(3-nitrophenyl)-6-oxocyclohex-4-ene-1,3-dicarboxylate is sourced from PubChem (CID 1308087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).