ethyl (1R,6S)-4-(2-cyanoanilino)-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate

C22H20N2O3 — CID 1267091

IUPACethyl (1R,6S)-4-(2-cyanoanilino)-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)[C@H]1C(=O)C=C(Nc2ccccc2C#N)C[C@@H]1c1ccccc1
InChIInChI=1S/C22H20N2O3/c1-2-27-22(26)21-18(15-8-4-3-5-9-15)12-17(13-20(21)25)24-19-11-7-6-10-16(19)14-23/h3-11,13,18,21,24H,2,12H2,1H3/t18-,21-/m1/s1
InChIKeyOLWLAXYIZFLXQE-WIYYLYMNSA-N
MW360.41 g/mol
LogP3.79
Rot. Bonds5

About ethyl (1R,6S)-4-(2-cyanoanilino)-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate

ethyl (1R,6S)-4-(2-cyanoanilino)-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate (PubChem CID 1267091) has the molecular formula C22H20N2O3 and a molecular weight of 360.41 g/mol. Its IUPAC name is ethyl (1R,6S)-4-(2-cyanoanilino)-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl (1R,6S)-4-(2-cyanoanilino)-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate
PubChem CID1267091
Molecular FormulaC22H20N2O3
Molecular Weight360.41 g/mol
Exact Mass360.15
IUPAC Nameethyl (1R,6S)-4-(2-cyanoanilino)-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)[C@H]1C(=O)C=C(Nc2ccccc2C#N)C[C@@H]1c1ccccc1
InChIInChI=1S/C22H20N2O3/c1-2-27-22(26)21-18(15-8-4-3-5-9-15)12-17(13-20(21)25)24-19-11-7-6-10-16(19)14-23/h3-11,13,18,21,24H,2,12H2,1H3/t18-,21-/m1/s1
InChIKeyOLWLAXYIZFLXQE-WIYYLYMNSA-N
XLogP3.79
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (1S,6R)-4-(2-fluoroanilino)-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate
CID 1266865
ethyl (1R,6S)-2-oxo-6-phenyl-4-[4-(trifluoromethyl)anilino]cyclohex-3-ene-1-carboxylate
CID 1267087
ethyl (1S,6S)-4-(4-nitrophenyl)-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate
CID 7411054
ethyl (1S,6S)-4-(3,5-dimethoxyphenyl)-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate
CID 99798646
ethyl 6-(3-methylphenyl)-2-oxo-4-(4-phenylphenyl)cyclohex-3-ene-1-carboxylate
CID 11212031
ethyl (1R,6S)-6-(4-methoxyphenyl)-2-oxo-4-phenylcyclohex-3-ene-1-carboxylate;ethyl (1S,6R)-6-(4-methoxyphenyl)-2-oxo-4-phenylcyclohex-3-ene-1-carboxylate
CID 139084600
ethyl (1R,6S)-4-[2-(furan-2-yl)ethenyl]-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate
CID 163018052
ethyl (1R,6R)-4-[(E)-2-(4-methoxyphenyl)ethenyl]-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate
CID 7690094
ethyl 6-methyl-4-(4-methylanilino)-2-oxocyclohex-3-ene-1-carboxylate
CID 3073468
ethyl 2-oxo-4-phenyl-1,3,4,5-tetrahydro-1-benzazepine-3-carboxylate
CID 68606018
diethyl propanedioate;2-(methylamino)benzonitrile
CID 54031601
ethyl (3S)-2-oxo-4-phenylpyrrolidine-3-carboxylate
CID 118038022

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,6S)-4-(2-cyanoanilino)-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate?
The IUPAC name of ethyl (1R,6S)-4-(2-cyanoanilino)-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate (CID 1267091) is ethyl (1R,6S)-4-(2-cyanoanilino)-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate.
What is the SMILES notation for ethyl (1R,6S)-4-(2-cyanoanilino)-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate?
The canonical SMILES for ethyl (1R,6S)-4-(2-cyanoanilino)-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate is CCOC(=O)[C@H]1C(=O)C=C(Nc2ccccc2C#N)C[C@@H]1c1ccccc1.
What is the InChIKey of ethyl (1R,6S)-4-(2-cyanoanilino)-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate?
The InChIKey is OLWLAXYIZFLXQE-WIYYLYMNSA-N. The full InChI is InChI=1S/C22H20N2O3/c1-2-27-22(26)21-18(15-8-4-3-5-9-15)12-17(13-20(21)25)24-19-11-7-6-10-16(19)14-23/h3-11,13,18,21,24H,2,12H2,1H3/t18-,21-/m1/s1.
What are the key properties of ethyl (1R,6S)-4-(2-cyanoanilino)-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate?
ethyl (1R,6S)-4-(2-cyanoanilino)-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate has a molecular weight of 360.41 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,6S)-4-(2-cyanoanilino)-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 1267091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).