ethyl (1S,4aS,8aR)-4a-cyano-5-oxo-1,2,3,4,6,7,8,8a-octahydronaphthalene-1-carboxylate

C14H19NO3 — CID 135021645

IUPACethyl (1S,4aS,8aR)-4a-cyano-5-oxo-1,2,3,4,6,7,8,8a-octahydronaphthalene-1-carboxylate
SMILESCCOC(=O)[C@H]1CCC[C@]2(C#N)C(=O)CCC[C@H]12
InChIInChI=1S/C14H19NO3/c1-2-18-13(17)10-5-4-8-14(9-15)11(10)6-3-7-12(14)16/h10-11H,2-8H2,1H3/t10-,11+,14+/m0/s1
InChIKeyCYSGYDBOBGFGKZ-MISXGVKJSA-N
MW249.31 g/mol
LogP2.23
Rot. Bonds2

About ethyl (1S,4aS,8aR)-4a-cyano-5-oxo-1,2,3,4,6,7,8,8a-octahydronaphthalene-1-carboxylate

ethyl (1S,4aS,8aR)-4a-cyano-5-oxo-1,2,3,4,6,7,8,8a-octahydronaphthalene-1-carboxylate (PubChem CID 135021645) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is ethyl (1S,4aS,8aR)-4a-cyano-5-oxo-1,2,3,4,6,7,8,8a-octahydronaphthalene-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S,4aS,8aR)-4a-cyano-5-oxo-1,2,3,4,6,7,8,8a-octahydronaphthalene-1-carboxylate
PubChem CID135021645
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Nameethyl (1S,4aS,8aR)-4a-cyano-5-oxo-1,2,3,4,6,7,8,8a-octahydronaphthalene-1-carboxylate
SMILESCCOC(=O)[C@H]1CCC[C@]2(C#N)C(=O)CCC[C@H]12
InChIInChI=1S/C14H19NO3/c1-2-18-13(17)10-5-4-8-14(9-15)11(10)6-3-7-12(14)16/h10-11H,2-8H2,1H3/t10-,11+,14+/m0/s1
InChIKeyCYSGYDBOBGFGKZ-MISXGVKJSA-N
XLogP2.23
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl (1S,4aS,8aR)-4a-cyano-5-oxo-1,2,3,4,6,7,8,8a-octahydronaphthalene-1-carboxylate with MolForge

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Related Compounds

Methyl (1R,2R,4R)-2-cyano-5-oxobicyclo[2.2.2]octane-2-carboxylate
CID 12825557
Ethyl 2-cyano-2-(3-oxocyclohexyl)acetate
CID 11183406
methyl (1R,4aR,8aS)-1,4a-dimethyl-5-oxo-3,4,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 11020961
methyl 1,4a-dimethyl-5-oxo-3,4,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 13263010
ethyl (1R,4aR,10aR)-4a-cyano-5-oxo-1,2,3,4,6,7,8,9,10,10a-decahydrobenzo[8]annulene-1-carboxylate
CID 60166700
(4aS,5R,8aR)-5,8a-dimethyl-3-oxo-1,4,4a,6,7,8-hexahydroisochromene-5-carbonitrile
CID 101571522
(4aS,5S,8aR)-5,8a-dimethyl-3-oxo-1,4,4a,6,7,8-hexahydroisochromene-5-carbonitrile
CID 101573586
ethyl (1R,4aS,8aR)-4a-cyano-6,6-dimethyl-5-oxo-2,3,4,7,8,8a-hexahydro-1H-naphthalene-1-carboxylate
CID 135020652
ethyl (1S,4aS,8aR)-4a-cyano-7,7-dimethyl-5-oxo-2,3,4,6,8,8a-hexahydro-1H-naphthalene-1-carboxylate
CID 135020653
ethyl (1R,4aS,8aR)-4a-cyano-7,7-dimethyl-5-oxo-2,3,4,6,8,8a-hexahydro-1H-naphthalene-1-carboxylate
CID 135020654
ethyl (1R,2R,3S,7S,9R)-7-cyano-10,10-dimethyl-8-oxotricyclo[7.1.1.02,7]undecane-3-carboxylate
CID 135020655
ethyl (1R,2R,3R,7S,9R)-7-cyano-10,10-dimethyl-8-oxotricyclo[7.1.1.02,7]undecane-3-carboxylate
CID 135020656

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,4aS,8aR)-4a-cyano-5-oxo-1,2,3,4,6,7,8,8a-octahydronaphthalene-1-carboxylate?
The IUPAC name of ethyl (1S,4aS,8aR)-4a-cyano-5-oxo-1,2,3,4,6,7,8,8a-octahydronaphthalene-1-carboxylate (CID 135021645) is ethyl (1S,4aS,8aR)-4a-cyano-5-oxo-1,2,3,4,6,7,8,8a-octahydronaphthalene-1-carboxylate.
What is the SMILES notation for ethyl (1S,4aS,8aR)-4a-cyano-5-oxo-1,2,3,4,6,7,8,8a-octahydronaphthalene-1-carboxylate?
The canonical SMILES for ethyl (1S,4aS,8aR)-4a-cyano-5-oxo-1,2,3,4,6,7,8,8a-octahydronaphthalene-1-carboxylate is CCOC(=O)[C@H]1CCC[C@]2(C#N)C(=O)CCC[C@H]12.
What is the InChIKey of ethyl (1S,4aS,8aR)-4a-cyano-5-oxo-1,2,3,4,6,7,8,8a-octahydronaphthalene-1-carboxylate?
The InChIKey is CYSGYDBOBGFGKZ-MISXGVKJSA-N. The full InChI is InChI=1S/C14H19NO3/c1-2-18-13(17)10-5-4-8-14(9-15)11(10)6-3-7-12(14)16/h10-11H,2-8H2,1H3/t10-,11+,14+/m0/s1.
What are the key properties of ethyl (1S,4aS,8aR)-4a-cyano-5-oxo-1,2,3,4,6,7,8,8a-octahydronaphthalene-1-carboxylate?
ethyl (1S,4aS,8aR)-4a-cyano-5-oxo-1,2,3,4,6,7,8,8a-octahydronaphthalene-1-carboxylate has a molecular weight of 249.31 g/mol, XLogP of 2.23, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,4aS,8aR)-4a-cyano-5-oxo-1,2,3,4,6,7,8,8a-octahydronaphthalene-1-carboxylate is sourced from PubChem (CID 135021645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).