ethyl (1R,2S,3S,4S,6S)-3-(2-fluorophenyl)-5-oxotricyclo[4.3.0.02,4]nonane-2-carboxylate

C18H19FO3 — CID 132551305

IUPACethyl (1R,2S,3S,4S,6S)-3-(2-fluorophenyl)-5-oxotricyclo[4.3.0.02,4]nonane-2-carboxylate
SMILESCCOC(=O)[C@]12[C@@H]3CCC[C@@H]3C(=O)[C@H]1[C@@H]2c1ccccc1F
InChIInChI=1S/C18H19FO3/c1-2-22-17(21)18-12-8-5-7-10(12)16(20)15(18)14(18)11-6-3-4-9-13(11)19/h3-4,6,9-10,12,14-15H,2,5,7-8H2,1H3/t10-,12+,14-,15+,18-/m0/s1
InChIKeyAUXLSOXXCUNKGG-RYLSYTLKSA-N
MW302.35 g/mol
LogP3.09
Rot. Bonds3

About ethyl (1R,2S,3S,4S,6S)-3-(2-fluorophenyl)-5-oxotricyclo[4.3.0.02,4]nonane-2-carboxylate

ethyl (1R,2S,3S,4S,6S)-3-(2-fluorophenyl)-5-oxotricyclo[4.3.0.02,4]nonane-2-carboxylate (PubChem CID 132551305) has the molecular formula C18H19FO3 and a molecular weight of 302.35 g/mol. Its IUPAC name is ethyl (1R,2S,3S,4S,6S)-3-(2-fluorophenyl)-5-oxotricyclo[4.3.0.02,4]nonane-2-carboxylate.

Molecular Properties

Compound Nameethyl (1R,2S,3S,4S,6S)-3-(2-fluorophenyl)-5-oxotricyclo[4.3.0.02,4]nonane-2-carboxylate
PubChem CID132551305
Molecular FormulaC18H19FO3
Molecular Weight302.35 g/mol
Exact Mass302.13
IUPAC Nameethyl (1R,2S,3S,4S,6S)-3-(2-fluorophenyl)-5-oxotricyclo[4.3.0.02,4]nonane-2-carboxylate
SMILESCCOC(=O)[C@]12[C@@H]3CCC[C@@H]3C(=O)[C@H]1[C@@H]2c1ccccc1F
InChIInChI=1S/C18H19FO3/c1-2-22-17(21)18-12-8-5-7-10(12)16(20)15(18)14(18)11-6-3-4-9-13(11)19/h3-4,6,9-10,12,14-15H,2,5,7-8H2,1H3/t10-,12+,14-,15+,18-/m0/s1
InChIKeyAUXLSOXXCUNKGG-RYLSYTLKSA-N
XLogP3.09
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.35
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl (1R,2S,3S,4S,6S)-3-(2-fluorophenyl)-5-oxotricyclo[4.3.0.02,4]nonane-2-carboxylate?
The IUPAC name of ethyl (1R,2S,3S,4S,6S)-3-(2-fluorophenyl)-5-oxotricyclo[4.3.0.02,4]nonane-2-carboxylate (CID 132551305) is ethyl (1R,2S,3S,4S,6S)-3-(2-fluorophenyl)-5-oxotricyclo[4.3.0.02,4]nonane-2-carboxylate.
What is the SMILES notation for ethyl (1R,2S,3S,4S,6S)-3-(2-fluorophenyl)-5-oxotricyclo[4.3.0.02,4]nonane-2-carboxylate?
The canonical SMILES for ethyl (1R,2S,3S,4S,6S)-3-(2-fluorophenyl)-5-oxotricyclo[4.3.0.02,4]nonane-2-carboxylate is CCOC(=O)[C@]12[C@@H]3CCC[C@@H]3C(=O)[C@H]1[C@@H]2c1ccccc1F.
What is the InChIKey of ethyl (1R,2S,3S,4S,6S)-3-(2-fluorophenyl)-5-oxotricyclo[4.3.0.02,4]nonane-2-carboxylate?
The InChIKey is AUXLSOXXCUNKGG-RYLSYTLKSA-N. The full InChI is InChI=1S/C18H19FO3/c1-2-22-17(21)18-12-8-5-7-10(12)16(20)15(18)14(18)11-6-3-4-9-13(11)19/h3-4,6,9-10,12,14-15H,2,5,7-8H2,1H3/t10-,12+,14-,15+,18-/m0/s1.
What are the key properties of ethyl (1R,2S,3S,4S,6S)-3-(2-fluorophenyl)-5-oxotricyclo[4.3.0.02,4]nonane-2-carboxylate?
ethyl (1R,2S,3S,4S,6S)-3-(2-fluorophenyl)-5-oxotricyclo[4.3.0.02,4]nonane-2-carboxylate has a molecular weight of 302.35 g/mol, XLogP of 3.09, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,2S,3S,4S,6S)-3-(2-fluorophenyl)-5-oxotricyclo[4.3.0.02,4]nonane-2-carboxylate is sourced from PubChem (CID 132551305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).