ethyl (1S,2S,4R)-2-(2,2,2-trifluoroacetyl)bicyclo[2.2.1]heptane-2-carboxylate

C12H15F3O3 — CID 134933110

IUPACethyl (1S,2S,4R)-2-(2,2,2-trifluoroacetyl)bicyclo[2.2.1]heptane-2-carboxylate
SMILESCCOC(=O)[C@@]1(C(=O)C(F)(F)F)C[C@@H]2CC[C@H]1C2
InChIInChI=1S/C12H15F3O3/c1-2-18-10(17)11(9(16)12(13,14)15)6-7-3-4-8(11)5-7/h7-8H,2-6H2,1H3/t7-,8+,11+/m1/s1
InChIKeySRZJTFZPHLOCKO-FYBVGQRMSA-N
MW264.24 g/mol
LogP2.49
Rot. Bonds3

About ethyl (1S,2S,4R)-2-(2,2,2-trifluoroacetyl)bicyclo[2.2.1]heptane-2-carboxylate

ethyl (1S,2S,4R)-2-(2,2,2-trifluoroacetyl)bicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 134933110) has the molecular formula C12H15F3O3 and a molecular weight of 264.24 g/mol. Its IUPAC name is ethyl (1S,2S,4R)-2-(2,2,2-trifluoroacetyl)bicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nameethyl (1S,2S,4R)-2-(2,2,2-trifluoroacetyl)bicyclo[2.2.1]heptane-2-carboxylate
PubChem CID134933110
Molecular FormulaC12H15F3O3
Molecular Weight264.24 g/mol
Exact Mass264.10
IUPAC Nameethyl (1S,2S,4R)-2-(2,2,2-trifluoroacetyl)bicyclo[2.2.1]heptane-2-carboxylate
SMILESCCOC(=O)[C@@]1(C(=O)C(F)(F)F)C[C@@H]2CC[C@H]1C2
InChIInChI=1S/C12H15F3O3/c1-2-18-10(17)11(9(16)12(13,14)15)6-7-3-4-8(11)5-7/h7-8H,2-6H2,1H3/t7-,8+,11+/m1/s1
InChIKeySRZJTFZPHLOCKO-FYBVGQRMSA-N
XLogP2.49
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.24
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

Methyl 3-oxobicyclo[2.2.1]heptane-2-carboxylate
CID 12481515
Methyl 7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxylate
CID 373311
Ethyl 4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-carboxylate
CID 519961
rac-methyl (1R,2R,4S)-6-oxo-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate
CID 165941625
ethyl (1S,2R,4R)-2-(2,2,2-trifluoroacetyl)bicyclo[2.2.1]heptane-2-carboxylate
CID 134933203
tert-butyl (2R,3aS,7aS)-3-oxo-2-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydro-1H-indene-2-carboxylate
CID 166440962
Methyl 3,3-difluoro-7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxylate
CID 395362
ethyl 4-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2,2-difluorobutanoate
CID 23237320
Tert-butyl 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate
CID 20743966
[4,4,4-Trifluoro-3,3-bis(trifluoromethyl)butyl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 20756296
3,3,3-Trifluoropropyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 20771655
Tert-butyl 2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate
CID 20826553

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,2S,4R)-2-(2,2,2-trifluoroacetyl)bicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of ethyl (1S,2S,4R)-2-(2,2,2-trifluoroacetyl)bicyclo[2.2.1]heptane-2-carboxylate (CID 134933110) is ethyl (1S,2S,4R)-2-(2,2,2-trifluoroacetyl)bicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for ethyl (1S,2S,4R)-2-(2,2,2-trifluoroacetyl)bicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for ethyl (1S,2S,4R)-2-(2,2,2-trifluoroacetyl)bicyclo[2.2.1]heptane-2-carboxylate is CCOC(=O)[C@@]1(C(=O)C(F)(F)F)C[C@@H]2CC[C@H]1C2.
What is the InChIKey of ethyl (1S,2S,4R)-2-(2,2,2-trifluoroacetyl)bicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is SRZJTFZPHLOCKO-FYBVGQRMSA-N. The full InChI is InChI=1S/C12H15F3O3/c1-2-18-10(17)11(9(16)12(13,14)15)6-7-3-4-8(11)5-7/h7-8H,2-6H2,1H3/t7-,8+,11+/m1/s1.
What are the key properties of ethyl (1S,2S,4R)-2-(2,2,2-trifluoroacetyl)bicyclo[2.2.1]heptane-2-carboxylate?
ethyl (1S,2S,4R)-2-(2,2,2-trifluoroacetyl)bicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 264.24 g/mol, XLogP of 2.49, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,2S,4R)-2-(2,2,2-trifluoroacetyl)bicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 134933110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).