ethyl (1S,6R)-4-(3-ethylanilino)-6-methyl-2-oxocyclohex-3-ene-1-carboxylate

C18H23NO3 — CID 10040534

IUPACethyl (1S,6R)-4-(3-ethylanilino)-6-methyl-2-oxocyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)[C@@H]1C(=O)C=C(Nc2cccc(CC)c2)C[C@H]1C
InChIInChI=1S/C18H23NO3/c1-4-13-7-6-8-14(10-13)19-15-9-12(3)17(16(20)11-15)18(21)22-5-2/h6-8,10-12,17,19H,4-5,9H2,1-3H3/t12-,17+/m1/s1
InChIKeyORFXLKOFQIFSJA-PXAZEXFGSA-N
MW301.39 g/mol
LogP3.33
Rot. Bonds5

About ethyl (1S,6R)-4-(3-ethylanilino)-6-methyl-2-oxocyclohex-3-ene-1-carboxylate

ethyl (1S,6R)-4-(3-ethylanilino)-6-methyl-2-oxocyclohex-3-ene-1-carboxylate (PubChem CID 10040534) has the molecular formula C18H23NO3 and a molecular weight of 301.39 g/mol. Its IUPAC name is ethyl (1S,6R)-4-(3-ethylanilino)-6-methyl-2-oxocyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S,6R)-4-(3-ethylanilino)-6-methyl-2-oxocyclohex-3-ene-1-carboxylate
PubChem CID10040534
Molecular FormulaC18H23NO3
Molecular Weight301.39 g/mol
Exact Mass301.17
IUPAC Nameethyl (1S,6R)-4-(3-ethylanilino)-6-methyl-2-oxocyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)[C@@H]1C(=O)C=C(Nc2cccc(CC)c2)C[C@H]1C
InChIInChI=1S/C18H23NO3/c1-4-13-7-6-8-14(10-13)19-15-9-12(3)17(16(20)11-15)18(21)22-5-2/h6-8,10-12,17,19H,4-5,9H2,1-3H3/t12-,17+/m1/s1
InChIKeyORFXLKOFQIFSJA-PXAZEXFGSA-N
XLogP3.33
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 6-methyl-4-(4-methylanilino)-2-oxocyclohex-3-ene-1-carboxylate
CID 3073468
ethyl 6-methyl-2-oxo-4-[4-(trifluoromethoxy)anilino]cyclohex-3-ene-1-carboxylate
CID 15186895
ethyl 4-(4-chloroanilino)-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate
CID 42600183
ethyl 3-(3-ethylanilino)propanoate
CID 43365421
ethyl (1S,6R)-4-(2-fluoroanilino)-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate
CID 1266865
ethyl 5-amino-2-(3-ethylanilino)benzoate
CID 63425793
ethyl (1R,6S)-4-(2-cyanoanilino)-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate
CID 1267091
ethyl (3S)-1-[(3-ethylphenyl)carbamoyl]piperidine-3-carboxylate
CID 51664598
ethyl 3-methyl-1-oxo-3,4-dihydro-2H-naphthalene-2-carboxylate
CID 163595725
1-(3-ethylphenyl)-2-(2-methylcyclopropyl)guanidine;hydroiodide
CID 111069217
ethyl 2-(3-ethylanilino)-1,3-thiazole-4-carboxylate
CID 113221139
ethyl 5-(3-ethylanilino)-3-methyl-1,2-thiazole-4-carboxylate
CID 79375649

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,6R)-4-(3-ethylanilino)-6-methyl-2-oxocyclohex-3-ene-1-carboxylate?
The IUPAC name of ethyl (1S,6R)-4-(3-ethylanilino)-6-methyl-2-oxocyclohex-3-ene-1-carboxylate (CID 10040534) is ethyl (1S,6R)-4-(3-ethylanilino)-6-methyl-2-oxocyclohex-3-ene-1-carboxylate.
What is the SMILES notation for ethyl (1S,6R)-4-(3-ethylanilino)-6-methyl-2-oxocyclohex-3-ene-1-carboxylate?
The canonical SMILES for ethyl (1S,6R)-4-(3-ethylanilino)-6-methyl-2-oxocyclohex-3-ene-1-carboxylate is CCOC(=O)[C@@H]1C(=O)C=C(Nc2cccc(CC)c2)C[C@H]1C.
What is the InChIKey of ethyl (1S,6R)-4-(3-ethylanilino)-6-methyl-2-oxocyclohex-3-ene-1-carboxylate?
The InChIKey is ORFXLKOFQIFSJA-PXAZEXFGSA-N. The full InChI is InChI=1S/C18H23NO3/c1-4-13-7-6-8-14(10-13)19-15-9-12(3)17(16(20)11-15)18(21)22-5-2/h6-8,10-12,17,19H,4-5,9H2,1-3H3/t12-,17+/m1/s1.
What are the key properties of ethyl (1S,6R)-4-(3-ethylanilino)-6-methyl-2-oxocyclohex-3-ene-1-carboxylate?
ethyl (1S,6R)-4-(3-ethylanilino)-6-methyl-2-oxocyclohex-3-ene-1-carboxylate has a molecular weight of 301.39 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,6R)-4-(3-ethylanilino)-6-methyl-2-oxocyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 10040534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).