3-(2-bicyclo[2.2.1]heptanyl)-3-cyclohexyloxycarbonyloxy-2,2-difluoropropanoate

C17H23F2O5- — CID 171599780

IUPAC3-(2-bicyclo[2.2.1]heptanyl)-3-cyclohexyloxycarbonyloxy-2,2-difluoropropanoate
SMILESO=C(OC1CCCCC1)OC(C1CC2CCC1C2)C(F)(F)C(=O)[O-]
InChIInChI=1S/C17H24F2O5/c18-17(19,15(20)21)14(13-9-10-6-7-11(13)8-10)24-16(22)23-12-4-2-1-3-5-12/h10-14H,1-9H2,(H,20,21)/p-1
InChIKeyWZTWXQJTORJZIV-UHFFFAOYSA-M
MW345.36 g/mol
LogP2.66
Rot. Bonds5

About 3-(2-bicyclo[2.2.1]heptanyl)-3-cyclohexyloxycarbonyloxy-2,2-difluoropropanoate

3-(2-bicyclo[2.2.1]heptanyl)-3-cyclohexyloxycarbonyloxy-2,2-difluoropropanoate (PubChem CID 171599780) has the molecular formula C17H23F2O5- and a molecular weight of 345.36 g/mol. Its IUPAC name is 3-(2-bicyclo[2.2.1]heptanyl)-3-cyclohexyloxycarbonyloxy-2,2-difluoropropanoate.

Molecular Properties

Compound Name3-(2-bicyclo[2.2.1]heptanyl)-3-cyclohexyloxycarbonyloxy-2,2-difluoropropanoate
PubChem CID171599780
Molecular FormulaC17H23F2O5-
Molecular Weight345.36 g/mol
Exact Mass345.15
IUPAC Name3-(2-bicyclo[2.2.1]heptanyl)-3-cyclohexyloxycarbonyloxy-2,2-difluoropropanoate
SMILESO=C(OC1CCCCC1)OC(C1CC2CCC1C2)C(F)(F)C(=O)[O-]
InChIInChI=1S/C17H24F2O5/c18-17(19,15(20)21)14(13-9-10-6-7-11(13)8-10)24-16(22)23-12-4-2-1-3-5-12/h10-14H,1-9H2,(H,20,21)/p-1
InChIKeyWZTWXQJTORJZIV-UHFFFAOYSA-M
XLogP2.66
TPSA75.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.36
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Tert-butyl 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-(2,2,2-trifluoroacetyl)oxypropanoate
CID 20587144
[4-[2,3,3,3-Tetrafluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propyl]cyclohexyl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 20826525
2-O-cyclohexyl 3-O-(1,1,1,3,3-pentafluoropropan-2-yl) bicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 58436106
[8,8,8-Trifluoro-7-(2-methoxypropan-2-yloxy)-7-(trifluoromethyl)octyl] bicyclo[2.2.1]heptane-2-carboxylate
CID 58640835
[5,5,5-Trifluoro-4-(2-methoxypropan-2-yloxy)-4-(trifluoromethyl)pentyl] bicyclo[2.2.1]heptane-2-carboxylate
CID 58640846
[4-(1-Ethoxyethoxy)-5,5,5-trifluoro-4-(trifluoromethyl)pentan-2-yl] bicyclo[2.2.1]heptane-2-carboxylate
CID 58640854
[5,5,5-Trifluoro-4-(2-methoxypropan-2-yloxy)-4-(trifluoromethyl)pentan-2-yl] bicyclo[2.2.1]heptane-2-carboxylate
CID 58640855
2-O-cyclohexyl 3-O-(1,1,3-trifluoropropan-2-yl) bicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 71012789
2-O-cyclohexyl 3-O-(1,1,1,3-tetrafluoropropan-2-yl) bicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 71012803
3-(Bicyclo[2.2.1]heptane-2-carbonyloxy)-2,2-difluoro-4-methylpentanoic acid
CID 117970260
3-(Bicyclo[2.2.1]heptane-2-carbonyloxy)-2,2-difluoro-5-methylhexanoic acid
CID 117970261
3-[(4R)-bicyclo[2.2.1]heptane-2-carbonyl]oxy-2,2-difluoro-4-methylpentanoic acid
CID 129058776

Frequently Asked Questions

What is the IUPAC name of 3-(2-bicyclo[2.2.1]heptanyl)-3-cyclohexyloxycarbonyloxy-2,2-difluoropropanoate?
The IUPAC name of 3-(2-bicyclo[2.2.1]heptanyl)-3-cyclohexyloxycarbonyloxy-2,2-difluoropropanoate (CID 171599780) is 3-(2-bicyclo[2.2.1]heptanyl)-3-cyclohexyloxycarbonyloxy-2,2-difluoropropanoate.
What is the SMILES notation for 3-(2-bicyclo[2.2.1]heptanyl)-3-cyclohexyloxycarbonyloxy-2,2-difluoropropanoate?
The canonical SMILES for 3-(2-bicyclo[2.2.1]heptanyl)-3-cyclohexyloxycarbonyloxy-2,2-difluoropropanoate is O=C(OC1CCCCC1)OC(C1CC2CCC1C2)C(F)(F)C(=O)[O-].
What is the InChIKey of 3-(2-bicyclo[2.2.1]heptanyl)-3-cyclohexyloxycarbonyloxy-2,2-difluoropropanoate?
The InChIKey is WZTWXQJTORJZIV-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H24F2O5/c18-17(19,15(20)21)14(13-9-10-6-7-11(13)8-10)24-16(22)23-12-4-2-1-3-5-12/h10-14H,1-9H2,(H,20,21)/p-1.
What are the key properties of 3-(2-bicyclo[2.2.1]heptanyl)-3-cyclohexyloxycarbonyloxy-2,2-difluoropropanoate?
3-(2-bicyclo[2.2.1]heptanyl)-3-cyclohexyloxycarbonyloxy-2,2-difluoropropanoate has a molecular weight of 345.36 g/mol, XLogP of 2.66, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bicyclo[2.2.1]heptanyl)-3-cyclohexyloxycarbonyloxy-2,2-difluoropropanoate is sourced from PubChem (CID 171599780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).