ethyl (1S,2R,8aR)-2,4-dicyano-3-oxo-1-phenyl-1,5,6,7,8,8a-hexahydronaphthalene-2-carboxylate

C21H20N2O3 — CID 124764074

IUPACethyl (1S,2R,8aR)-2,4-dicyano-3-oxo-1-phenyl-1,5,6,7,8,8a-hexahydronaphthalene-2-carboxylate
SMILESCCOC(=O)[C@]1(C#N)C(=O)C(C#N)=C2CCCC[C@@H]2[C@H]1c1ccccc1
InChIInChI=1S/C21H20N2O3/c1-2-26-20(25)21(13-23)18(14-8-4-3-5-9-14)16-11-7-6-10-15(16)17(12-22)19(21)24/h3-5,8-9,16,18H,2,6-7,10-11H2,1H3/t16-,18+,21-/m0/s1
InChIKeyJPWFTLNBFYFNII-CDXJDZJCSA-N
MW348.40 g/mol
LogP3.44
Rot. Bonds3

About ethyl (1S,2R,8aR)-2,4-dicyano-3-oxo-1-phenyl-1,5,6,7,8,8a-hexahydronaphthalene-2-carboxylate

ethyl (1S,2R,8aR)-2,4-dicyano-3-oxo-1-phenyl-1,5,6,7,8,8a-hexahydronaphthalene-2-carboxylate (PubChem CID 124764074) has the molecular formula C21H20N2O3 and a molecular weight of 348.40 g/mol. Its IUPAC name is ethyl (1S,2R,8aR)-2,4-dicyano-3-oxo-1-phenyl-1,5,6,7,8,8a-hexahydronaphthalene-2-carboxylate.

Molecular Properties

Compound Nameethyl (1S,2R,8aR)-2,4-dicyano-3-oxo-1-phenyl-1,5,6,7,8,8a-hexahydronaphthalene-2-carboxylate
PubChem CID124764074
Molecular FormulaC21H20N2O3
Molecular Weight348.40 g/mol
Exact Mass348.15
IUPAC Nameethyl (1S,2R,8aR)-2,4-dicyano-3-oxo-1-phenyl-1,5,6,7,8,8a-hexahydronaphthalene-2-carboxylate
SMILESCCOC(=O)[C@]1(C#N)C(=O)C(C#N)=C2CCCC[C@@H]2[C@H]1c1ccccc1
InChIInChI=1S/C21H20N2O3/c1-2-26-20(25)21(13-23)18(14-8-4-3-5-9-14)16-11-7-6-10-15(16)17(12-22)19(21)24/h3-5,8-9,16,18H,2,6-7,10-11H2,1H3/t16-,18+,21-/m0/s1
InChIKeyJPWFTLNBFYFNII-CDXJDZJCSA-N
XLogP3.44
TPSA90.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (4S,4aS)-3,3-dicyano-2-oxo-4-phenyl-4,4a,5,6,7,8-hexahydronaphthalene-1-carboxylate
CID 919564
ethyl (1R,2S)-3-amino-2,4-dicyano-1-phenyl-5,6,7,8-tetrahydro-1H-naphthalene-2-carboxylate
CID 668102
ethyl (1S,2R)-3-amino-2,4-dicyano-1-phenyl-5,6,7,8-tetrahydro-1H-naphthalene-2-carboxylate
CID 668101
ethyl (1R,2S,4R,8aS)-2,4-dicyano-3-imino-1-phenyl-1,4,6,7,8,8a-hexahydronaphthalene-2-carboxylate
CID 11859201
ethyl (1R,2S,8aS)-3-amino-2,4-dicyano-1-naphthalen-1-yl-6,7,8,8a-tetrahydro-1H-naphthalene-2-carboxylate
CID 51614369
trans-ethyl (1R,3S)-2,2-dicyano-3-phenylcyclopropane-1-carboxylate
CID 102070916
ethyl (1R,2S,8S)-3-amino-2,4-dicyano-6,6,8-trimethyl-1-phenyl-1,5,7,8-tetrahydronaphthalene-2-carboxylate
CID 51682615
ethyl (2S)-2-phenylcyclohexane-1-carboxylate
CID 101094608
ethyl (1R,2S,3R,6R)-1-cyano-3-hydroxy-4-oxo-2,6-diphenylcyclohexane-1-carboxylate
CID 11451340
triethyl 2-cyano-3-phenylcyclopropane-1,1,2-tricarboxylate
CID 12613415
ethyl (1S,2S,3R,4R,5S)-1-cyano-3-formyl-4-hydroxy-5-methyl-2,5-diphenylcyclohexane-1-carboxylate
CID 24894966
ethyl (1S,2S,6S)-2-(4-chlorophenyl)-1-cyano-4-oxo-6-phenylcyclohexane-1-carboxylate
CID 102597373

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,2R,8aR)-2,4-dicyano-3-oxo-1-phenyl-1,5,6,7,8,8a-hexahydronaphthalene-2-carboxylate?
The IUPAC name of ethyl (1S,2R,8aR)-2,4-dicyano-3-oxo-1-phenyl-1,5,6,7,8,8a-hexahydronaphthalene-2-carboxylate (CID 124764074) is ethyl (1S,2R,8aR)-2,4-dicyano-3-oxo-1-phenyl-1,5,6,7,8,8a-hexahydronaphthalene-2-carboxylate.
What is the SMILES notation for ethyl (1S,2R,8aR)-2,4-dicyano-3-oxo-1-phenyl-1,5,6,7,8,8a-hexahydronaphthalene-2-carboxylate?
The canonical SMILES for ethyl (1S,2R,8aR)-2,4-dicyano-3-oxo-1-phenyl-1,5,6,7,8,8a-hexahydronaphthalene-2-carboxylate is CCOC(=O)[C@]1(C#N)C(=O)C(C#N)=C2CCCC[C@@H]2[C@H]1c1ccccc1.
What is the InChIKey of ethyl (1S,2R,8aR)-2,4-dicyano-3-oxo-1-phenyl-1,5,6,7,8,8a-hexahydronaphthalene-2-carboxylate?
The InChIKey is JPWFTLNBFYFNII-CDXJDZJCSA-N. The full InChI is InChI=1S/C21H20N2O3/c1-2-26-20(25)21(13-23)18(14-8-4-3-5-9-14)16-11-7-6-10-15(16)17(12-22)19(21)24/h3-5,8-9,16,18H,2,6-7,10-11H2,1H3/t16-,18+,21-/m0/s1.
What are the key properties of ethyl (1S,2R,8aR)-2,4-dicyano-3-oxo-1-phenyl-1,5,6,7,8,8a-hexahydronaphthalene-2-carboxylate?
ethyl (1S,2R,8aR)-2,4-dicyano-3-oxo-1-phenyl-1,5,6,7,8,8a-hexahydronaphthalene-2-carboxylate has a molecular weight of 348.40 g/mol, XLogP of 3.44, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,2R,8aR)-2,4-dicyano-3-oxo-1-phenyl-1,5,6,7,8,8a-hexahydronaphthalene-2-carboxylate is sourced from PubChem (CID 124764074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).