ethyl (1R,2R,3R,7S,9R)-7-cyano-10,10-dimethyl-8-oxotricyclo[7.1.1.02,7]undecane-3-carboxylate

C17H23NO3 — CID 135020656

IUPACethyl (1R,2R,3R,7S,9R)-7-cyano-10,10-dimethyl-8-oxotricyclo[7.1.1.02,7]undecane-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCC[C@]2(C#N)C(=O)[C@@H]3C[C@H]([C@H]12)C3(C)C
InChIInChI=1S/C17H23NO3/c1-4-21-15(20)10-6-5-7-17(9-18)13(10)11-8-12(14(17)19)16(11,2)3/h10-13H,4-8H2,1-3H3/t10-,11-,12+,13+,17-/m1/s1
InChIKeyLJAZLNVNDRENTN-YWAHFTAISA-N
MW289.38 g/mol
LogP2.72
Rot. Bonds2

About ethyl (1R,2R,3R,7S,9R)-7-cyano-10,10-dimethyl-8-oxotricyclo[7.1.1.02,7]undecane-3-carboxylate

ethyl (1R,2R,3R,7S,9R)-7-cyano-10,10-dimethyl-8-oxotricyclo[7.1.1.02,7]undecane-3-carboxylate (PubChem CID 135020656) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is ethyl (1R,2R,3R,7S,9R)-7-cyano-10,10-dimethyl-8-oxotricyclo[7.1.1.02,7]undecane-3-carboxylate.

Molecular Properties

Compound Nameethyl (1R,2R,3R,7S,9R)-7-cyano-10,10-dimethyl-8-oxotricyclo[7.1.1.02,7]undecane-3-carboxylate
PubChem CID135020656
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Nameethyl (1R,2R,3R,7S,9R)-7-cyano-10,10-dimethyl-8-oxotricyclo[7.1.1.02,7]undecane-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCC[C@]2(C#N)C(=O)[C@@H]3C[C@H]([C@H]12)C3(C)C
InChIInChI=1S/C17H23NO3/c1-4-21-15(20)10-6-5-7-17(9-18)13(10)11-8-12(14(17)19)16(11,2)3/h10-13H,4-8H2,1-3H3/t10-,11-,12+,13+,17-/m1/s1
InChIKeyLJAZLNVNDRENTN-YWAHFTAISA-N
XLogP2.72
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl (1R,2R,3R,7S,9R)-7-cyano-10,10-dimethyl-8-oxotricyclo[7.1.1.02,7]undecane-3-carboxylate with MolForge

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Related Compounds

ethyl (1R,4aS,4bS,7S,8aS,10aS)-7-cyano-8a-formyl-1,4a,7-trimethyl-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthrene-1-carboxylate
CID 70682534
methyl (3R,4R,5R,8R,9R,10R,13S,14S,15R)-15-acetyl-4-(cyanomethyl)-4,9,10-trimethyl-3-(2-methyl-3-oxobutan-2-yl)-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-13-carboxylate
CID 145975064
Methyl (1R,2R,4R)-2-cyano-5-oxobicyclo[2.2.2]octane-2-carboxylate
CID 12825557
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 5-bromo-2-[(1R,5R)-3-cyano-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]pentanoate
CID 135021149
ethyl (1S,4aS,8aR)-4a-cyano-5-oxo-1,2,3,4,6,7,8,8a-octahydronaphthalene-1-carboxylate
CID 135021645
ethyl (1S,4aS,8aR)-4a-cyano-6,6-dimethyl-5-oxo-2,3,4,7,8,8a-hexahydro-1H-naphthalene-1-carboxylate
CID 135021647
ethyl (1R,4aS,6S,8aR)-4a-cyano-6-methyl-5-oxo-1,2,3,4,6,7,8,8a-octahydronaphthalene-1-carboxylate
CID 135041299
ethyl (1S,4aS,6S,8aR)-4a-cyano-6-methyl-5-oxo-1,2,3,4,6,7,8,8a-octahydronaphthalene-1-carboxylate
CID 135041324

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,2R,3R,7S,9R)-7-cyano-10,10-dimethyl-8-oxotricyclo[7.1.1.02,7]undecane-3-carboxylate?
The IUPAC name of ethyl (1R,2R,3R,7S,9R)-7-cyano-10,10-dimethyl-8-oxotricyclo[7.1.1.02,7]undecane-3-carboxylate (CID 135020656) is ethyl (1R,2R,3R,7S,9R)-7-cyano-10,10-dimethyl-8-oxotricyclo[7.1.1.02,7]undecane-3-carboxylate.
What is the SMILES notation for ethyl (1R,2R,3R,7S,9R)-7-cyano-10,10-dimethyl-8-oxotricyclo[7.1.1.02,7]undecane-3-carboxylate?
The canonical SMILES for ethyl (1R,2R,3R,7S,9R)-7-cyano-10,10-dimethyl-8-oxotricyclo[7.1.1.02,7]undecane-3-carboxylate is CCOC(=O)[C@@H]1CCC[C@]2(C#N)C(=O)[C@@H]3C[C@H]([C@H]12)C3(C)C.
What is the InChIKey of ethyl (1R,2R,3R,7S,9R)-7-cyano-10,10-dimethyl-8-oxotricyclo[7.1.1.02,7]undecane-3-carboxylate?
The InChIKey is LJAZLNVNDRENTN-YWAHFTAISA-N. The full InChI is InChI=1S/C17H23NO3/c1-4-21-15(20)10-6-5-7-17(9-18)13(10)11-8-12(14(17)19)16(11,2)3/h10-13H,4-8H2,1-3H3/t10-,11-,12+,13+,17-/m1/s1.
What are the key properties of ethyl (1R,2R,3R,7S,9R)-7-cyano-10,10-dimethyl-8-oxotricyclo[7.1.1.02,7]undecane-3-carboxylate?
ethyl (1R,2R,3R,7S,9R)-7-cyano-10,10-dimethyl-8-oxotricyclo[7.1.1.02,7]undecane-3-carboxylate has a molecular weight of 289.38 g/mol, XLogP of 2.72, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,2R,3R,7S,9R)-7-cyano-10,10-dimethyl-8-oxotricyclo[7.1.1.02,7]undecane-3-carboxylate is sourced from PubChem (CID 135020656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).