3-(bicyclo[2.2.1]heptane-2-carbonyloxy)-2,2-difluoro-5-methylhexanoate

C15H21F2O4- — CID 140669892

IUPAC3-(bicyclo[2.2.1]heptane-2-carbonyloxy)-2,2-difluoro-5-methylhexanoate
SMILESCC(C)CC(OC(=O)C1CC2CCC1C2)C(F)(F)C(=O)[O-]
InChIInChI=1S/C15H22F2O4/c1-8(2)5-12(15(16,17)14(19)20)21-13(18)11-7-9-3-4-10(11)6-9/h8-12H,3-7H2,1-2H3,(H,19,20)/p-1
InChIKeyMMZROYIEESHRAD-UHFFFAOYSA-M
MW303.32 g/mol
LogP1.77
Rot. Bonds6

About 3-(bicyclo[2.2.1]heptane-2-carbonyloxy)-2,2-difluoro-5-methylhexanoate

3-(bicyclo[2.2.1]heptane-2-carbonyloxy)-2,2-difluoro-5-methylhexanoate (PubChem CID 140669892) has the molecular formula C15H21F2O4- and a molecular weight of 303.32 g/mol. Its IUPAC name is 3-(bicyclo[2.2.1]heptane-2-carbonyloxy)-2,2-difluoro-5-methylhexanoate.

Molecular Properties

Compound Name3-(bicyclo[2.2.1]heptane-2-carbonyloxy)-2,2-difluoro-5-methylhexanoate
PubChem CID140669892
Molecular FormulaC15H21F2O4-
Molecular Weight303.32 g/mol
Exact Mass303.14
IUPAC Name3-(bicyclo[2.2.1]heptane-2-carbonyloxy)-2,2-difluoro-5-methylhexanoate
SMILESCC(C)CC(OC(=O)C1CC2CCC1C2)C(F)(F)C(=O)[O-]
InChIInChI=1S/C15H22F2O4/c1-8(2)5-12(15(16,17)14(19)20)21-13(18)11-7-9-3-4-10(11)6-9/h8-12H,3-7H2,1-2H3,(H,19,20)/p-1
InChIKeyMMZROYIEESHRAD-UHFFFAOYSA-M
XLogP1.77
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-(bicyclo[2.2.1]heptane-2-carbonyloxy)-2,2-difluoro-5-methylhexanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (1S,2S,4R)-2-(2,2,2-trifluoroacetyl)bicyclo[2.2.1]heptane-2-carboxylate
CID 134933110
ethyl (1S,2R,4R)-2-(2,2,2-trifluoroacetyl)bicyclo[2.2.1]heptane-2-carboxylate
CID 134933203
ethyl 4-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2,2-difluorobutanoate
CID 23237320
Tert-butyl 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-(2,2,2-trifluoroacetyl)oxypropanoate
CID 20587144
[1-(5,6-Dimethyl-2-bicyclo[2.2.1]heptanyl)-1-(2-oxooxolan-3-yl)ethyl] 2,2,2-trifluoroacetate
CID 20608157
[(2,4-Diethylcyclopentyl)-(2-oxooxolan-3-yl)methyl] 2,2,2-trifluoroacetate
CID 20608163
[(5,6-Dimethyl-2-bicyclo[2.2.1]heptanyl)-(2-oxooxolan-3-yl)methyl] 2,2,2-trifluoroacetate
CID 20608178
3,3,3-Trifluoropropyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 20771655
[3,3,4,4,5,6,6,6-Octafluoro-5-(trifluoromethyl)hexyl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 20771656
Tert-butyl 2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate
CID 20826553
[1,1,1,7,7,7-Hexafluoro-2,6-dihydroxy-2,6-bis(trifluoromethyl)heptan-4-yl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 21053321
Tert-butyl 3-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate
CID 21053482

Frequently Asked Questions

What is the IUPAC name of 3-(bicyclo[2.2.1]heptane-2-carbonyloxy)-2,2-difluoro-5-methylhexanoate?
The IUPAC name of 3-(bicyclo[2.2.1]heptane-2-carbonyloxy)-2,2-difluoro-5-methylhexanoate (CID 140669892) is 3-(bicyclo[2.2.1]heptane-2-carbonyloxy)-2,2-difluoro-5-methylhexanoate.
What is the SMILES notation for 3-(bicyclo[2.2.1]heptane-2-carbonyloxy)-2,2-difluoro-5-methylhexanoate?
The canonical SMILES for 3-(bicyclo[2.2.1]heptane-2-carbonyloxy)-2,2-difluoro-5-methylhexanoate is CC(C)CC(OC(=O)C1CC2CCC1C2)C(F)(F)C(=O)[O-].
What is the InChIKey of 3-(bicyclo[2.2.1]heptane-2-carbonyloxy)-2,2-difluoro-5-methylhexanoate?
The InChIKey is MMZROYIEESHRAD-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H22F2O4/c1-8(2)5-12(15(16,17)14(19)20)21-13(18)11-7-9-3-4-10(11)6-9/h8-12H,3-7H2,1-2H3,(H,19,20)/p-1.
What are the key properties of 3-(bicyclo[2.2.1]heptane-2-carbonyloxy)-2,2-difluoro-5-methylhexanoate?
3-(bicyclo[2.2.1]heptane-2-carbonyloxy)-2,2-difluoro-5-methylhexanoate has a molecular weight of 303.32 g/mol, XLogP of 1.77, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bicyclo[2.2.1]heptane-2-carbonyloxy)-2,2-difluoro-5-methylhexanoate is sourced from PubChem (CID 140669892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).