ethyl (3aR,4R,9bS)-8-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate

C15H16FNO2 — CID 42427351

IUPACethyl (3aR,4R,9bS)-8-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate
SMILESCCOC(=O)[C@@H]1Nc2ccc(F)cc2[C@H]2C=CC[C@H]21
InChIInChI=1S/C15H16FNO2/c1-2-19-15(18)14-11-5-3-4-10(11)12-8-9(16)6-7-13(12)17-14/h3-4,6-8,10-11,14,17H,2,5H2,1H3/t10-,11+,14+/m0/s1
InChIKeyKUJYFFKMYKZTTF-MISXGVKJSA-N
MW261.30 g/mol
LogP2.84
Rot. Bonds2

About ethyl (3aR,4R,9bS)-8-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate

ethyl (3aR,4R,9bS)-8-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate (PubChem CID 42427351) has the molecular formula C15H16FNO2 and a molecular weight of 261.30 g/mol. Its IUPAC name is ethyl (3aR,4R,9bS)-8-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate.

Molecular Properties

Compound Nameethyl (3aR,4R,9bS)-8-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate
PubChem CID42427351
Molecular FormulaC15H16FNO2
Molecular Weight261.30 g/mol
Exact Mass261.12
IUPAC Nameethyl (3aR,4R,9bS)-8-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate
SMILESCCOC(=O)[C@@H]1Nc2ccc(F)cc2[C@H]2C=CC[C@H]21
InChIInChI=1S/C15H16FNO2/c1-2-19-15(18)14-11-5-3-4-10(11)12-8-9(16)6-7-13(12)17-14/h3-4,6-8,10-11,14,17H,2,5H2,1H3/t10-,11+,14+/m0/s1
InChIKeyKUJYFFKMYKZTTF-MISXGVKJSA-N
XLogP2.84
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.30
LogP ≤ 52.84
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 (3aR,4R,9bS)-8-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate?
The IUPAC name of ethyl (3aR,4R,9bS)-8-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate (CID 42427351) is ethyl (3aR,4R,9bS)-8-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate.
What is the SMILES notation for ethyl (3aR,4R,9bS)-8-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate?
The canonical SMILES for ethyl (3aR,4R,9bS)-8-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate is CCOC(=O)[C@@H]1Nc2ccc(F)cc2[C@H]2C=CC[C@H]21.
What is the InChIKey of ethyl (3aR,4R,9bS)-8-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate?
The InChIKey is KUJYFFKMYKZTTF-MISXGVKJSA-N. The full InChI is InChI=1S/C15H16FNO2/c1-2-19-15(18)14-11-5-3-4-10(11)12-8-9(16)6-7-13(12)17-14/h3-4,6-8,10-11,14,17H,2,5H2,1H3/t10-,11+,14+/m0/s1.
What are the key properties of ethyl (3aR,4R,9bS)-8-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate?
ethyl (3aR,4R,9bS)-8-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate has a molecular weight of 261.30 g/mol, XLogP of 2.84, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aR,4R,9bS)-8-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate is sourced from PubChem (CID 42427351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).