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

C14H11F3NO3- — CID 7200351

IUPAC(3aR,4R,9bS)-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate
SMILESO=C([O-])[C@@H]1Nc2ccc(OC(F)(F)F)cc2[C@H]2C=CC[C@H]21
InChIInChI=1S/C14H12F3NO3/c15-14(16,17)21-7-4-5-11-10(6-7)8-2-1-3-9(8)12(18-11)13(19)20/h1-2,4-6,8-9,12,18H,3H2,(H,19,20)/p-1/t8-,9+,12+/m0/s1
InChIKeyAXSHRZCSKZMLCK-YGOYTEALSA-M
MW298.24 g/mol
LogP1.79
Rot. Bonds2

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

(3aR,4R,9bS)-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate (PubChem CID 7200351) has the molecular formula C14H11F3NO3- and a molecular weight of 298.24 g/mol. Its IUPAC name is (3aR,4R,9bS)-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate.

Molecular Properties

Compound Name(3aR,4R,9bS)-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate
PubChem CID7200351
Molecular FormulaC14H11F3NO3-
Molecular Weight298.24 g/mol
Exact Mass298.07
IUPAC Name(3aR,4R,9bS)-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate
SMILESO=C([O-])[C@@H]1Nc2ccc(OC(F)(F)F)cc2[C@H]2C=CC[C@H]21
InChIInChI=1S/C14H12F3NO3/c15-14(16,17)21-7-4-5-11-10(6-7)8-2-1-3-9(8)12(18-11)13(19)20/h1-2,4-6,8-9,12,18H,3H2,(H,19,20)/p-1/t8-,9+,12+/m0/s1
InChIKeyAXSHRZCSKZMLCK-YGOYTEALSA-M
XLogP1.79
TPSA61.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.24
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'anil_alk_ene(51)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3aR,4R,9bS)-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3aS,4S,9bR)-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate
CID 11861403
(3aR,4R,9bS)-8-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate
CID 7256263
methyl 2-[[8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carbonyl]amino]acetate
CID 16738633
N-benzyl-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxamide
CID 16738638
N-[2-(4-chlorophenyl)ethyl]-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxamide
CID 142930971
(3aR,4R,9bS)-8-bromo-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate
CID 7433756
4-cyclohexyl-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 10404814
(3aS,4R,9bS)-4-(4-fluorophenyl)-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 6975645
(3aR,4R,9bR)-4-(4-nitrophenyl)-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 7092861
4-[(3aS,4R,9bS)-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]-3-chlorophenol
CID 124674077
(3aR,4R,9bR)-8-acetamido-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate
CID 7148473
(3aR,4R,9bR)-8-(2-methoxycarbonylphenoxy)carbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate
CID 6980057

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,9bS)-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate?
The IUPAC name of (3aR,4R,9bS)-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate (CID 7200351) is (3aR,4R,9bS)-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate.
What is the SMILES notation for (3aR,4R,9bS)-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate?
The canonical SMILES for (3aR,4R,9bS)-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate is O=C([O-])[C@@H]1Nc2ccc(OC(F)(F)F)cc2[C@H]2C=CC[C@H]21.
What is the InChIKey of (3aR,4R,9bS)-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate?
The InChIKey is AXSHRZCSKZMLCK-YGOYTEALSA-M. The full InChI is InChI=1S/C14H12F3NO3/c15-14(16,17)21-7-4-5-11-10(6-7)8-2-1-3-9(8)12(18-11)13(19)20/h1-2,4-6,8-9,12,18H,3H2,(H,19,20)/p-1/t8-,9+,12+/m0/s1.
What are the key properties of (3aR,4R,9bS)-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate?
(3aR,4R,9bS)-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate has a molecular weight of 298.24 g/mol, XLogP of 1.79, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,9bS)-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate is sourced from PubChem (CID 7200351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).