(3-cyano-5-hydroxy-1-adamantyl) 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate

C22H28F3NO3 — CID 21063646

IUPAC(3-cyano-5-hydroxy-1-adamantyl) 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate
SMILESCC1C2CC(C1C)C(C(=O)OC13CC4CC(O)(CC(C#N)(C4)C1)C3)(C(F)(F)F)C2
InChIInChI=1S/C22H28F3NO3/c1-12-13(2)16-3-15(12)7-21(16,22(23,24)25)17(27)29-20-6-14-4-18(9-20,11-26)8-19(28,5-14)10-20/h12-16,28H,3-10H2,1-2H3
InChIKeyCDTXKKMEONCOIX-UHFFFAOYSA-N
MW411.46 g/mol
LogP4.37
Rot. Bonds2

About (3-cyano-5-hydroxy-1-adamantyl) 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate

(3-cyano-5-hydroxy-1-adamantyl) 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 21063646) has the molecular formula C22H28F3NO3 and a molecular weight of 411.46 g/mol. Its IUPAC name is (3-cyano-5-hydroxy-1-adamantyl) 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Name(3-cyano-5-hydroxy-1-adamantyl) 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate
PubChem CID21063646
Molecular FormulaC22H28F3NO3
Molecular Weight411.46 g/mol
Exact Mass411.20
IUPAC Name(3-cyano-5-hydroxy-1-adamantyl) 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate
SMILESCC1C2CC(C1C)C(C(=O)OC13CC4CC(O)(CC(C#N)(C4)C1)C3)(C(F)(F)F)C2
InChIInChI=1S/C22H28F3NO3/c1-12-13(2)16-3-15(12)7-21(16,22(23,24)25)17(27)29-20-6-14-4-18(9-20,11-26)8-19(28,5-14)10-20/h12-16,28H,3-10H2,1-2H3
InChIKeyCDTXKKMEONCOIX-UHFFFAOYSA-N
XLogP4.37
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3-cyano-5-hydroxy-1-adamantyl) 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate with MolForge

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Related Compounds

(3,5-Dihydroxy-1-adamantyl) 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate
CID 21020827
(3,5,7-Trihydroxy-1-adamantyl) 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate
CID 21063628
(3,5-Dihydroxy-1-adamantyl) 2,3,3-trifluoro-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 21063632
[3,5-Dihydroxy-7-(trifluoromethyl)-1-adamantyl] 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate
CID 21063633
(3-Cyano-1-adamantyl) 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate
CID 21063634
(3-Hydroxy-1-adamantyl) 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate
CID 21063637
(5,7-Dihydroxy-2-methyl-2-adamantyl) 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate
CID 21063643
(3-Cyano-5-hydroxy-1-adamantyl) 4,4,4-trifluoro-2,3-dimethylbutanoate
CID 21063647
(3-Hydroxy-1-adamantyl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 18336297
(3,5-Dihydroxy-1-adamantyl) 2,5,6-trimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 60116022
(3-Hydroxy-1-adamantyl) 5-methylbicyclo[2.2.1]heptane-2-carboxylate
CID 71169318
(3-Hydroxy-1-adamantyl) 2-(5-methyl-2-bicyclo[2.2.1]heptanyl)acetate
CID 71186664

Frequently Asked Questions

What is the IUPAC name of (3-cyano-5-hydroxy-1-adamantyl) 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of (3-cyano-5-hydroxy-1-adamantyl) 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate (CID 21063646) is (3-cyano-5-hydroxy-1-adamantyl) 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for (3-cyano-5-hydroxy-1-adamantyl) 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for (3-cyano-5-hydroxy-1-adamantyl) 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate is CC1C2CC(C1C)C(C(=O)OC13CC4CC(O)(CC(C#N)(C4)C1)C3)(C(F)(F)F)C2.
What is the InChIKey of (3-cyano-5-hydroxy-1-adamantyl) 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is CDTXKKMEONCOIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F3NO3/c1-12-13(2)16-3-15(12)7-21(16,22(23,24)25)17(27)29-20-6-14-4-18(9-20,11-26)8-19(28,5-14)10-20/h12-16,28H,3-10H2,1-2H3.
What are the key properties of (3-cyano-5-hydroxy-1-adamantyl) 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate?
(3-cyano-5-hydroxy-1-adamantyl) 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 411.46 g/mol, XLogP of 4.37, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyano-5-hydroxy-1-adamantyl) 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 21063646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).