tert-butyl (3aR,4S,9bS)-6-ethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate

C19H25NO2 — CID 178202686

IUPACtert-butyl (3aR,4S,9bS)-6-ethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate
SMILESCCc1cccc2c1N[C@H](C(=O)OC(C)(C)C)[C@@H]1CC=C[C@H]21
InChIInChI=1S/C19H25NO2/c1-5-12-8-6-10-14-13-9-7-11-15(13)17(20-16(12)14)18(21)22-19(2,3)4/h6-10,13,15,17,20H,5,11H2,1-4H3/t13-,15-,17+/m1/s1
InChIKeyZNWLYSWHGAZERY-UNEWFSDZSA-N
MW299.41 g/mol
LogP4.04
Rot. Bonds2

About tert-butyl (3aR,4S,9bS)-6-ethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate

tert-butyl (3aR,4S,9bS)-6-ethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate (PubChem CID 178202686) has the molecular formula C19H25NO2 and a molecular weight of 299.41 g/mol. Its IUPAC name is tert-butyl (3aR,4S,9bS)-6-ethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aR,4S,9bS)-6-ethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate
PubChem CID178202686
Molecular FormulaC19H25NO2
Molecular Weight299.41 g/mol
Exact Mass299.19
IUPAC Nametert-butyl (3aR,4S,9bS)-6-ethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate
SMILESCCc1cccc2c1N[C@H](C(=O)OC(C)(C)C)[C@@H]1CC=C[C@H]21
InChIInChI=1S/C19H25NO2/c1-5-12-8-6-10-14-13-9-7-11-15(13)17(20-16(12)14)18(21)22-19(2,3)4/h6-10,13,15,17,20H,5,11H2,1-4H3/t13-,15-,17+/m1/s1
InChIKeyZNWLYSWHGAZERY-UNEWFSDZSA-N
XLogP4.04
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.41
LogP ≤ 54.04
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 tert-butyl (3aR,4S,9bS)-6-ethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl (3aR,4S,9bS)-6-hydroxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate
CID 93080818
ethyl (3aS,4R,9bS)-6-hydroxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate
CID 93080821
(3aR,4R,9bR)-6-ethoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid
CID 99948055
(3aS,4S,9bR)-6-ethyl-4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126181352
ethyl (3aR,4R,9bR)-7-chloro-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate
CID 42427353
(3aR,4S,9bR)-6-hydroxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid
CID 6978232
(3aS,4S,9bR)-6-hydroxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid
CID 702500
(3aS,4S,9bR)-6-ethyl-4-(3-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126164187
(3aR,4S,9bR)-4-(3-chlorophenyl)-6-ethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126175720
(3aS,4S,9bS)-6-methoxycarbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid
CID 40549179
(3aR,4S,9bR)-6-iodo-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate
CID 7226848
3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4,6-dicarboxylic acid
CID 3112670

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aR,4S,9bS)-6-ethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate?
The IUPAC name of tert-butyl (3aR,4S,9bS)-6-ethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate (CID 178202686) is tert-butyl (3aR,4S,9bS)-6-ethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate.
What is the SMILES notation for tert-butyl (3aR,4S,9bS)-6-ethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate?
The canonical SMILES for tert-butyl (3aR,4S,9bS)-6-ethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate is CCc1cccc2c1N[C@H](C(=O)OC(C)(C)C)[C@@H]1CC=C[C@H]21.
What is the InChIKey of tert-butyl (3aR,4S,9bS)-6-ethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate?
The InChIKey is ZNWLYSWHGAZERY-UNEWFSDZSA-N. The full InChI is InChI=1S/C19H25NO2/c1-5-12-8-6-10-14-13-9-7-11-15(13)17(20-16(12)14)18(21)22-19(2,3)4/h6-10,13,15,17,20H,5,11H2,1-4H3/t13-,15-,17+/m1/s1.
What are the key properties of tert-butyl (3aR,4S,9bS)-6-ethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate?
tert-butyl (3aR,4S,9bS)-6-ethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate has a molecular weight of 299.41 g/mol, XLogP of 4.04, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aR,4S,9bS)-6-ethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate is sourced from PubChem (CID 178202686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).