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

C15H17NO3 — CID 93080821

IUPACethyl (3aS,4R,9bS)-6-hydroxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate
SMILESCCOC(=O)[C@@H]1Nc2c(O)cccc2[C@H]2C=CC[C@@H]21
InChIInChI=1S/C15H17NO3/c1-2-19-15(18)14-11-6-3-5-9(11)10-7-4-8-12(17)13(10)16-14/h3-5,7-9,11,14,16-17H,2,6H2,1H3/t9-,11+,14-/m1/s1
InChIKeyVTFJMPZCUSAADD-OLUVUFQESA-N
MW259.31 g/mol
LogP2.41
Rot. Bonds2

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

ethyl (3aS,4R,9bS)-6-hydroxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate (PubChem CID 93080821) has the molecular formula C15H17NO3 and a molecular weight of 259.31 g/mol. Its IUPAC name is ethyl (3aS,4R,9bS)-6-hydroxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate.

Molecular Properties

Compound Nameethyl (3aS,4R,9bS)-6-hydroxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate
PubChem CID93080821
Molecular FormulaC15H17NO3
Molecular Weight259.31 g/mol
Exact Mass259.12
IUPAC Nameethyl (3aS,4R,9bS)-6-hydroxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate
SMILESCCOC(=O)[C@@H]1Nc2c(O)cccc2[C@H]2C=CC[C@@H]21
InChIInChI=1S/C15H17NO3/c1-2-19-15(18)14-11-6-3-5-9(11)10-7-4-8-12(17)13(10)16-14/h3-5,7-9,11,14,16-17H,2,6H2,1H3/t9-,11+,14-/m1/s1
InChIKeyVTFJMPZCUSAADD-OLUVUFQESA-N
XLogP2.41
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl (3aS,4R,9bS)-6-hydroxy-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 (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
6-O-[4-(4-cyanophenyl)phenyl] 4-O-ethyl 3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4,6-dicarboxylate
CID 42635612
tert-butyl (3aR,4S,9bS)-6-ethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate
CID 178202686
(3aR,4R,9bR)-6-ethoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid
CID 99948055
(3aS,4R,9bS)-4-ethoxycarbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate
CID 11879178
ethyl (3aR,4S,9bS)-8-acetyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate
CID 46942287
(3aR,4R,9bS)-4-ethoxycarbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate
CID 11879176
(3aS,4S,9bS)-4-ethoxycarbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate
CID 11861947
5-O-ethyl 3-O-methyl (4aS,5S,10bS)-7-hydroxy-1-methyl-4a,5,6,10b-tetrahydro-4H-benzo[h][1,6]naphthyridine-3,5-dicarboxylate
CID 135002221

Frequently Asked Questions

What is the IUPAC name of ethyl (3aS,4R,9bS)-6-hydroxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate?
The IUPAC name of ethyl (3aS,4R,9bS)-6-hydroxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate (CID 93080821) is ethyl (3aS,4R,9bS)-6-hydroxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate.
What is the SMILES notation for ethyl (3aS,4R,9bS)-6-hydroxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate?
The canonical SMILES for ethyl (3aS,4R,9bS)-6-hydroxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate is CCOC(=O)[C@@H]1Nc2c(O)cccc2[C@H]2C=CC[C@@H]21.
What is the InChIKey of ethyl (3aS,4R,9bS)-6-hydroxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate?
The InChIKey is VTFJMPZCUSAADD-OLUVUFQESA-N. The full InChI is InChI=1S/C15H17NO3/c1-2-19-15(18)14-11-6-3-5-9(11)10-7-4-8-12(17)13(10)16-14/h3-5,7-9,11,14,16-17H,2,6H2,1H3/t9-,11+,14-/m1/s1.
What are the key properties of ethyl (3aS,4R,9bS)-6-hydroxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate?
ethyl (3aS,4R,9bS)-6-hydroxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate has a molecular weight of 259.31 g/mol, XLogP of 2.41, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aS,4R,9bS)-6-hydroxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate is sourced from PubChem (CID 93080821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).