3-cyclohexyl-2,2-difluoro-3-(5-oxatricyclo[5.3.1.13,9]dodecane-1-carbonyloxy)propanoic acid

C21H30F2O5 — CID 167031708

IUPAC3-cyclohexyl-2,2-difluoro-3-(5-oxatricyclo[5.3.1.13,9]dodecane-1-carbonyloxy)propanoic acid
SMILESO=C(OC(C1CCCCC1)C(F)(F)C(=O)O)C12CC3COCC(CC(C3)C1)C2
InChIInChI=1S/C21H30F2O5/c22-21(23,18(24)25)17(16-4-2-1-3-5-16)28-19(26)20-8-13-6-14(9-20)11-27-12-15(7-13)10-20/h13-17H,1-12H2,(H,24,25)
InChIKeyICUALORYEWRSEU-UHFFFAOYSA-N
MW400.46 g/mol
LogP4.04
Rot. Bonds5

About 3-cyclohexyl-2,2-difluoro-3-(5-oxatricyclo[5.3.1.13,9]dodecane-1-carbonyloxy)propanoic acid

3-cyclohexyl-2,2-difluoro-3-(5-oxatricyclo[5.3.1.13,9]dodecane-1-carbonyloxy)propanoic acid (PubChem CID 167031708) has the molecular formula C21H30F2O5 and a molecular weight of 400.46 g/mol. Its IUPAC name is 3-cyclohexyl-2,2-difluoro-3-(5-oxatricyclo[5.3.1.13,9]dodecane-1-carbonyloxy)propanoic acid.

Molecular Properties

Compound Name3-cyclohexyl-2,2-difluoro-3-(5-oxatricyclo[5.3.1.13,9]dodecane-1-carbonyloxy)propanoic acid
PubChem CID167031708
Molecular FormulaC21H30F2O5
Molecular Weight400.46 g/mol
Exact Mass400.21
IUPAC Name3-cyclohexyl-2,2-difluoro-3-(5-oxatricyclo[5.3.1.13,9]dodecane-1-carbonyloxy)propanoic acid
SMILESO=C(OC(C1CCCCC1)C(F)(F)C(=O)O)C12CC3COCC(CC(C3)C1)C2
InChIInChI=1S/C21H30F2O5/c22-21(23,18(24)25)17(16-4-2-1-3-5-16)28-19(26)20-8-13-6-14(9-20)11-27-12-15(7-13)10-20/h13-17H,1-12H2,(H,24,25)
InChIKeyICUALORYEWRSEU-UHFFFAOYSA-N
XLogP4.04
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(cyclohexanecarbonyloxy)-3-cyclohexyl-2,2-difluoropropanoic acid
CID 164746616
[1-(cyclohexylamino)-1-oxopropan-2-yl] adamantane-1-carboxylate
CID 5022944
2,2-difluoro-5-methyl-3-[(3R)-4-oxoadamantane-1-carbonyl]oxyhexanoic acid
CID 163510133
3-(adamantane-1-carbonyloxy)-2,2-difluoro-3,4-dimethylpentanoic acid
CID 164746524
2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonic acid
CID 58133236
2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-methylpropanoic acid
CID 118546566
4-(adamantane-1-carbonyloxy)-2,2-difluorobutanoic acid
CID 170225372
oxan-2-yl adamantane-1-carboxylate
CID 22723774
3-cyclopentyl-2,2-difluoro-3-hydroxypropanoic acid
CID 62397462
bis(1,1,1,3,3,3-hexafluoropropan-2-yl) adamantane-1,3-dicarboxylate
CID 146607098
[(E)-2-cyclohexyloxyethenyl] adamantane-1-carboxylate
CID 22895697
[2-(adamantane-1-carbonyloxy)-3-(2,2,2-trifluoroethylamino)propyl] adamantane-1-carboxylate
CID 67966975

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-2,2-difluoro-3-(5-oxatricyclo[5.3.1.13,9]dodecane-1-carbonyloxy)propanoic acid?
The IUPAC name of 3-cyclohexyl-2,2-difluoro-3-(5-oxatricyclo[5.3.1.13,9]dodecane-1-carbonyloxy)propanoic acid (CID 167031708) is 3-cyclohexyl-2,2-difluoro-3-(5-oxatricyclo[5.3.1.13,9]dodecane-1-carbonyloxy)propanoic acid.
What is the SMILES notation for 3-cyclohexyl-2,2-difluoro-3-(5-oxatricyclo[5.3.1.13,9]dodecane-1-carbonyloxy)propanoic acid?
The canonical SMILES for 3-cyclohexyl-2,2-difluoro-3-(5-oxatricyclo[5.3.1.13,9]dodecane-1-carbonyloxy)propanoic acid is O=C(OC(C1CCCCC1)C(F)(F)C(=O)O)C12CC3COCC(CC(C3)C1)C2.
What is the InChIKey of 3-cyclohexyl-2,2-difluoro-3-(5-oxatricyclo[5.3.1.13,9]dodecane-1-carbonyloxy)propanoic acid?
The InChIKey is ICUALORYEWRSEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30F2O5/c22-21(23,18(24)25)17(16-4-2-1-3-5-16)28-19(26)20-8-13-6-14(9-20)11-27-12-15(7-13)10-20/h13-17H,1-12H2,(H,24,25).
What are the key properties of 3-cyclohexyl-2,2-difluoro-3-(5-oxatricyclo[5.3.1.13,9]dodecane-1-carbonyloxy)propanoic acid?
3-cyclohexyl-2,2-difluoro-3-(5-oxatricyclo[5.3.1.13,9]dodecane-1-carbonyloxy)propanoic acid has a molecular weight of 400.46 g/mol, XLogP of 4.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-2,2-difluoro-3-(5-oxatricyclo[5.3.1.13,9]dodecane-1-carbonyloxy)propanoic acid is sourced from PubChem (CID 167031708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).