ethyl (1R,2S,3S,4S)-3-(difluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate

C11H14F2O2 — CID 134965528

IUPACethyl (1R,2S,3S,4S)-3-(difluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCCOC(=O)[C@@H]1[C@@H](C(F)F)[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C11H14F2O2/c1-2-15-11(14)9-7-4-3-6(5-7)8(9)10(12)13/h3-4,6-10H,2,5H2,1H3/t6-,7+,8+,9+/m1/s1
InChIKeyMHJLTVRBARCETO-XGEHTFHBSA-N
MW216.23 g/mol
LogP2.25
Rot. Bonds3

About ethyl (1R,2S,3S,4S)-3-(difluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate

ethyl (1R,2S,3S,4S)-3-(difluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 134965528) has the molecular formula C11H14F2O2 and a molecular weight of 216.23 g/mol. Its IUPAC name is ethyl (1R,2S,3S,4S)-3-(difluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Nameethyl (1R,2S,3S,4S)-3-(difluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID134965528
Molecular FormulaC11H14F2O2
Molecular Weight216.23 g/mol
Exact Mass216.10
IUPAC Nameethyl (1R,2S,3S,4S)-3-(difluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCCOC(=O)[C@@H]1[C@@H](C(F)F)[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C11H14F2O2/c1-2-15-11(14)9-7-4-3-6(5-7)8(9)10(12)13/h3-4,6-10H,2,5H2,1H3/t6-,7+,8+,9+/m1/s1
InChIKeyMHJLTVRBARCETO-XGEHTFHBSA-N
XLogP2.25
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.23
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Ethyl 5-norbornene-2-carboxylate
CID 24986
Dimethyl carbate
CID 10921747
Dimethyl bicyclo(2.2.1)hept-5-ene-2,3-dicarboxylate
CID 38295
Ethyl 3-propan-2-ylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 15904484
Methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 250075
Bicyclo(2.2.1)hept-5-ene-2-methanol, 2-acetate
CID 239427
Bicyclo(2.2.1)hept-5-ene-2-carboxylic acid, 3-(1-methylethyl)-, ethyl ester, (2-endo,3-exo)-
CID 121232747
Bicyclo[2.2.1]hept-5-ene-2-carboxylic acid, 1,1-dimethylethyl ester
CID 15607334
Bicyclo(2.2.1)hept-5-ene-2-carboxylic acid, 3-(1-methylethyl)-, ethyl ester, (1R,2R,3R,4S)-rel-
CID 121232748
Bicyclo[2.2.1]hept-5-ene-2-carboxylic acid, 3-(1-methylethyl)-, ethyl ester, (1R,2S,3S,4S)-rel-
CID 131866362
3a,4,7,7a-Tetrahydro-4,7-methano-2-benzofuran-1(3H)-one
CID 262983
Bicyclo[2.2.1]hept-5-ene-2-carboxylic acid, 3-formyl-, ethyl ester
CID 112213

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,2S,3S,4S)-3-(difluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of ethyl (1R,2S,3S,4S)-3-(difluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 134965528) is ethyl (1R,2S,3S,4S)-3-(difluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for ethyl (1R,2S,3S,4S)-3-(difluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for ethyl (1R,2S,3S,4S)-3-(difluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate is CCOC(=O)[C@@H]1[C@@H](C(F)F)[C@@H]2C=C[C@H]1C2.
What is the InChIKey of ethyl (1R,2S,3S,4S)-3-(difluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is MHJLTVRBARCETO-XGEHTFHBSA-N. The full InChI is InChI=1S/C11H14F2O2/c1-2-15-11(14)9-7-4-3-6(5-7)8(9)10(12)13/h3-4,6-10H,2,5H2,1H3/t6-,7+,8+,9+/m1/s1.
What are the key properties of ethyl (1R,2S,3S,4S)-3-(difluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate?
ethyl (1R,2S,3S,4S)-3-(difluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 216.23 g/mol, XLogP of 2.25, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,2S,3S,4S)-3-(difluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 134965528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).