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

C21H20FNO2 — CID 126169836

IUPACethyl (3aS,4S,9bR)-4-(3-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate
SMILESCCOC(=O)c1cccc2c1N[C@H](c1cccc(F)c1)[C@H]1CC=C[C@@H]21
InChIInChI=1S/C21H20FNO2/c1-2-25-21(24)18-11-5-10-17-15-8-4-9-16(15)19(23-20(17)18)13-6-3-7-14(22)12-13/h3-8,10-12,15-16,19,23H,2,9H2,1H3/t15-,16+,19-/m1/s1
InChIKeyTZUALSPNLVAWEW-JTDSTZFVSA-N
MW337.39 g/mol
LogP4.83
Rot. Bonds3

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

ethyl (3aS,4S,9bR)-4-(3-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate (PubChem CID 126169836) has the molecular formula C21H20FNO2 and a molecular weight of 337.39 g/mol. Its IUPAC name is ethyl (3aS,4S,9bR)-4-(3-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate.

Molecular Properties

Compound Nameethyl (3aS,4S,9bR)-4-(3-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate
PubChem CID126169836
Molecular FormulaC21H20FNO2
Molecular Weight337.39 g/mol
Exact Mass337.15
IUPAC Nameethyl (3aS,4S,9bR)-4-(3-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate
SMILESCCOC(=O)c1cccc2c1N[C@H](c1cccc(F)c1)[C@H]1CC=C[C@@H]21
InChIInChI=1S/C21H20FNO2/c1-2-25-21(24)18-11-5-10-17-15-8-4-9-16(15)19(23-20(17)18)13-6-3-7-14(22)12-13/h3-8,10-12,15-16,19,23H,2,9H2,1H3/t15-,16+,19-/m1/s1
InChIKeyTZUALSPNLVAWEW-JTDSTZFVSA-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'}

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

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Related Compounds

(3aS,4S,9bR)-6-ethyl-4-(3-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126164187
ethyl (3aR,4R,9bS)-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate
CID 1201916
ethyl (3aS,4S,9bR)-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate
CID 7122801
ethyl (4S)-4-(2-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate
CID 21215696
ethyl (3aS,4R,9bR)-4-(2-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate
CID 1253582
methyl (3aS,4R,9bR)-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate
CID 124677906
methyl 4-(3-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate
CID 17238575
N-ethyl-4-(3-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide
CID 17242082
(3aR,4R,9bR)-4-(3-fluorophenyl)-6-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126171678
(3aS,4R,9bR)-4-(3-fluorophenyl)-6-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126171679
4-(4-fluorophenyl)-N-propyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide
CID 17243849
methyl (3aS,4S,9bR)-4-(4-fluorophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-7-carboxylate
CID 126167254

Frequently Asked Questions

What is the IUPAC name of ethyl (3aS,4S,9bR)-4-(3-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate?
The IUPAC name of ethyl (3aS,4S,9bR)-4-(3-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate (CID 126169836) is ethyl (3aS,4S,9bR)-4-(3-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate.
What is the SMILES notation for ethyl (3aS,4S,9bR)-4-(3-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate?
The canonical SMILES for ethyl (3aS,4S,9bR)-4-(3-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate is CCOC(=O)c1cccc2c1N[C@H](c1cccc(F)c1)[C@H]1CC=C[C@@H]21.
What is the InChIKey of ethyl (3aS,4S,9bR)-4-(3-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate?
The InChIKey is TZUALSPNLVAWEW-JTDSTZFVSA-N. The full InChI is InChI=1S/C21H20FNO2/c1-2-25-21(24)18-11-5-10-17-15-8-4-9-16(15)19(23-20(17)18)13-6-3-7-14(22)12-13/h3-8,10-12,15-16,19,23H,2,9H2,1H3/t15-,16+,19-/m1/s1.
What are the key properties of ethyl (3aS,4S,9bR)-4-(3-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate?
ethyl (3aS,4S,9bR)-4-(3-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,4S,9bR)-4-(3-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate is sourced from PubChem (CID 126169836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).