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

C21H29F3O3 — CID 21063637

IUPAC(3-hydroxy-1-adamantyl) 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate
SMILESCC1C2CC(C1C)C(C(=O)OC13CC4CC(CC(O)(C4)C1)C3)(C(F)(F)F)C2
InChIInChI=1S/C21H29F3O3/c1-11-12(2)16-4-15(11)9-20(16,21(22,23)24)17(25)27-19-7-13-3-14(8-19)6-18(26,5-13)10-19/h11-16,26H,3-10H2,1-2H3
InChIKeyCEXFSHHDPZCVRU-UHFFFAOYSA-N
MW386.45 g/mol
LogP4.47
Rot. Bonds2

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

(3-hydroxy-1-adamantyl) 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 21063637) has the molecular formula C21H29F3O3 and a molecular weight of 386.45 g/mol. Its IUPAC name is (3-hydroxy-1-adamantyl) 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Name(3-hydroxy-1-adamantyl) 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate
PubChem CID21063637
Molecular FormulaC21H29F3O3
Molecular Weight386.45 g/mol
Exact Mass386.21
IUPAC Name(3-hydroxy-1-adamantyl) 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate
SMILESCC1C2CC(C1C)C(C(=O)OC13CC4CC(CC(O)(C4)C1)C3)(C(F)(F)F)C2
InChIInChI=1S/C21H29F3O3/c1-11-12(2)16-4-15(11)9-20(16,21(22,23)24)17(25)27-19-7-13-3-14(8-19)6-18(26,5-13)10-19/h11-16,26H,3-10H2,1-2H3
InChIKeyCEXFSHHDPZCVRU-UHFFFAOYSA-N
XLogP4.47
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1-Adamantyl)propan-2-yl 2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate
CID 20826467
(2-Methyl-2-adamantyl) 2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate
CID 20826497
(2-Methyl-2-adamantyl) 3,3,3-trifluoro-2-methyl-2-[[3-methyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl]propanoate
CID 21020823
(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
[5,6-Dimethyl-2-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl] 3,5-dihydroxyadamantane-1-carboxylate
CID 21063642
(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) 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate
CID 21063646
(5-Hydroxy-2-methyl-2-adamantyl) 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate
CID 21063651
Tert-butyl 4-[2-[(3,5-dihydroxy-1-adamantyl)oxycarbonyl]-3,3,3-trifluoro-2-methylpropyl]-5-methyl-3-oxatricyclo[6.2.1.02,7]undecane-10-carboxylate
CID 23399653

Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-1-adamantyl) 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of (3-hydroxy-1-adamantyl) 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate (CID 21063637) is (3-hydroxy-1-adamantyl) 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for (3-hydroxy-1-adamantyl) 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for (3-hydroxy-1-adamantyl) 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate is CC1C2CC(C1C)C(C(=O)OC13CC4CC(CC(O)(C4)C1)C3)(C(F)(F)F)C2.
What is the InChIKey of (3-hydroxy-1-adamantyl) 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is CEXFSHHDPZCVRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29F3O3/c1-11-12(2)16-4-15(11)9-20(16,21(22,23)24)17(25)27-19-7-13-3-14(8-19)6-18(26,5-13)10-19/h11-16,26H,3-10H2,1-2H3.
What are the key properties of (3-hydroxy-1-adamantyl) 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate?
(3-hydroxy-1-adamantyl) 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 386.45 g/mol, XLogP of 4.47, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-1-adamantyl) 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 21063637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).