ethyl (3aS,4R,9bR)-4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate

C21H20FNO2 — CID 6541800

IUPACethyl (3aS,4R,9bR)-4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate
SMILESCCOC(=O)c1cccc2c1N[C@@H](c1ccc(F)cc1)[C@H]1CC=C[C@@H]21
InChIInChI=1S/C21H20FNO2/c1-2-25-21(24)18-8-4-7-17-15-5-3-6-16(15)19(23-20(17)18)13-9-11-14(22)12-10-13/h3-5,7-12,15-16,19,23H,2,6H2,1H3/t15-,16+,19+/m1/s1
InChIKeyXXHWDSGFRVUSIG-GJYPPUQNSA-N
MW337.39 g/mol
LogP4.83
Rot. Bonds3

About ethyl (3aS,4R,9bR)-4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate

ethyl (3aS,4R,9bR)-4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate (PubChem CID 6541800) has the molecular formula C21H20FNO2 and a molecular weight of 337.39 g/mol. Its IUPAC name is ethyl (3aS,4R,9bR)-4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate.

Molecular Properties

Compound Nameethyl (3aS,4R,9bR)-4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate
PubChem CID6541800
Molecular FormulaC21H20FNO2
Molecular Weight337.39 g/mol
Exact Mass337.15
IUPAC Nameethyl (3aS,4R,9bR)-4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate
SMILESCCOC(=O)c1cccc2c1N[C@@H](c1ccc(F)cc1)[C@H]1CC=C[C@@H]21
InChIInChI=1S/C21H20FNO2/c1-2-25-21(24)18-8-4-7-17-15-5-3-6-16(15)19(23-20(17)18)13-9-11-14(22)12-10-13/h3-5,7-12,15-16,19,23H,2,6H2,1H3/t15-,16+,19+/m1/s1
InChIKeyXXHWDSGFRVUSIG-GJYPPUQNSA-N
XLogP4.83
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.39
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_alk_ene(51)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (3aS,4R,9bR)-4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate?
The IUPAC name of ethyl (3aS,4R,9bR)-4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate (CID 6541800) is ethyl (3aS,4R,9bR)-4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate.
What is the SMILES notation for ethyl (3aS,4R,9bR)-4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate?
The canonical SMILES for ethyl (3aS,4R,9bR)-4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate is CCOC(=O)c1cccc2c1N[C@@H](c1ccc(F)cc1)[C@H]1CC=C[C@@H]21.
What is the InChIKey of ethyl (3aS,4R,9bR)-4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate?
The InChIKey is XXHWDSGFRVUSIG-GJYPPUQNSA-N. The full InChI is InChI=1S/C21H20FNO2/c1-2-25-21(24)18-8-4-7-17-15-5-3-6-16(15)19(23-20(17)18)13-9-11-14(22)12-10-13/h3-5,7-12,15-16,19,23H,2,6H2,1H3/t15-,16+,19+/m1/s1.
What are the key properties of ethyl (3aS,4R,9bR)-4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate?
ethyl (3aS,4R,9bR)-4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate has a molecular weight of 337.39 g/mol, XLogP of 4.83, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aS,4R,9bR)-4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate is sourced from PubChem (CID 6541800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).