3,3,3-trifluoro-2-methyl-2-[[5-methyl-10-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]propanoic acid

C21H31F3O5 — CID 23399656

IUPAC3,3,3-trifluoro-2-methyl-2-[[5-methyl-10-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]propanoic acid
SMILESCC1CC2C3CC(C(=O)OC(C)(C)C)C(C3)C2OC1CC(C)(C(=O)O)C(F)(F)F
InChIInChI=1S/C21H31F3O5/c1-10-6-12-11-7-13(14(8-11)17(25)29-19(2,3)4)16(12)28-15(10)9-20(5,18(26)27)21(22,23)24/h10-16H,6-9H2,1-5H3,(H,26,27)
InChIKeyVUAYTXCSAGBKQF-UHFFFAOYSA-N
MW420.47 g/mol
LogP4.44
Rot. Bonds4

About 3,3,3-trifluoro-2-methyl-2-[[5-methyl-10-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]propanoic acid

3,3,3-trifluoro-2-methyl-2-[[5-methyl-10-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]propanoic acid (PubChem CID 23399656) has the molecular formula C21H31F3O5 and a molecular weight of 420.47 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-methyl-2-[[5-methyl-10-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-methyl-2-[[5-methyl-10-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]propanoic acid
PubChem CID23399656
Molecular FormulaC21H31F3O5
Molecular Weight420.47 g/mol
Exact Mass420.21
IUPAC Name3,3,3-trifluoro-2-methyl-2-[[5-methyl-10-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]propanoic acid
SMILESCC1CC2C3CC(C(=O)OC(C)(C)C)C(C3)C2OC1CC(C)(C(=O)O)C(F)(F)F
InChIInChI=1S/C21H31F3O5/c1-10-6-12-11-7-13(14(8-11)17(25)29-19(2,3)4)16(12)28-15(10)9-20(5,18(26)27)21(22,23)24/h10-16H,6-9H2,1-5H3,(H,26,27)
InChIKeyVUAYTXCSAGBKQF-UHFFFAOYSA-N
XLogP4.44
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3,3,3-trifluoro-2-methyl-2-[[5-methyl-10-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]propanoic acid with MolForge

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Related Compounds

4-Ethoxy-2-methyl-3-[3-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-4-oxo-2-(trifluoromethyl)butanoic acid
CID 20751087
Tert-butyl 6-[2-methyl-2-(trifluoromethyl)butanoyl]oxy-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate
CID 20826556
Tert-butyl 5-methyl-4-[3,3,3-trifluoro-2-methoxycarbonyl-2-[2-(3,3,3-trifluoro-2-methoxycarbonyl-2-methylpropyl)oxan-3-yl]propyl]-3-oxatricyclo[6.2.1.02,7]undecane-10-carboxylate
CID 23399651
2-[[3-[2-Carboxy-1,1,1-trifluoro-3-[5-methyl-10-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]propan-2-yl]oxan-2-yl]methyl]-3,3,3-trifluoro-2-methylpropanoic acid
CID 23399652
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
Tert-butyl 5-methyl-4-(3,3,3-trifluoro-2-methoxycarbonyl-2-methylpropyl)-3-oxatricyclo[6.2.1.02,7]undecane-10-carboxylate
CID 23399655
2-(1-Adamantyl)propan-2-yl 2-[[3-[3-[2-(1-adamantyl)propan-2-yloxy]-1,1,1-trifluoro-2-[[5-methyl-10-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]-3-oxopropan-2-yl]oxan-2-yl]methyl]-3,3,3-trifluoro-2-methylpropanoate
CID 23399659
Tert-butyl 3,3,3-trifluoro-2-methyl-2-[[3-[1,1,1-trifluoro-3-[(2-methylpropan-2-yl)oxy]-2-[[5-methyl-10-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]-3-oxopropan-2-yl]oxan-2-yl]methyl]propanoate
CID 23399660
Tert-butyl 3,3,3-trifluoro-2-methyl-2-[[3-[1,1,1-trifluoro-3-[(2-methylpropan-2-yl)oxy]-2-[[5-methyl-10-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]-3-oxopropan-2-yl]oxolan-2-yl]methyl]propanoate
CID 23399661
(2-Methyl-2-adamantyl) 3,3,3-trifluoro-2-methyl-2-[[5-methyl-10-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]propanoate
CID 23399662
2-(1-Adamantyl)propan-2-yl 3,3,3-trifluoro-2-methyl-2-[[5-methyl-10-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]propanoate
CID 23399663
Tert-butyl 3,3,3-trifluoro-2-methyl-2-[[5-methyl-10-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]propanoate
CID 23399664

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-methyl-2-[[5-methyl-10-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-methyl-2-[[5-methyl-10-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]propanoic acid (CID 23399656) is 3,3,3-trifluoro-2-methyl-2-[[5-methyl-10-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-methyl-2-[[5-methyl-10-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-methyl-2-[[5-methyl-10-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]propanoic acid is CC1CC2C3CC(C(=O)OC(C)(C)C)C(C3)C2OC1CC(C)(C(=O)O)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-methyl-2-[[5-methyl-10-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]propanoic acid?
The InChIKey is VUAYTXCSAGBKQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31F3O5/c1-10-6-12-11-7-13(14(8-11)17(25)29-19(2,3)4)16(12)28-15(10)9-20(5,18(26)27)21(22,23)24/h10-16H,6-9H2,1-5H3,(H,26,27).
What are the key properties of 3,3,3-trifluoro-2-methyl-2-[[5-methyl-10-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]propanoic acid?
3,3,3-trifluoro-2-methyl-2-[[5-methyl-10-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]propanoic acid has a molecular weight of 420.47 g/mol, XLogP of 4.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-methyl-2-[[5-methyl-10-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]propanoic acid is sourced from PubChem (CID 23399656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).