4-ethoxycarbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid

C16H17NO4 — CID 3850620

IUPAC4-ethoxycarbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid
SMILESCCOC(=O)C1Nc2ccc(C(=O)O)cc2C2C=CCC12
InChIInChI=1S/C16H17NO4/c1-2-21-16(20)14-11-5-3-4-10(11)12-8-9(15(18)19)6-7-13(12)17-14/h3-4,6-8,10-11,14,17H,2,5H2,1H3,(H,18,19)
InChIKeyLQFSYWYGZHWLIW-UHFFFAOYSA-N
MW287.32 g/mol
LogP2.40
Rot. Bonds3

About 4-ethoxycarbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid

4-ethoxycarbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid (PubChem CID 3850620) has the molecular formula C16H17NO4 and a molecular weight of 287.32 g/mol. Its IUPAC name is 4-ethoxycarbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid.

Molecular Properties

Compound Name4-ethoxycarbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid
PubChem CID3850620
Molecular FormulaC16H17NO4
Molecular Weight287.32 g/mol
Exact Mass287.12
IUPAC Name4-ethoxycarbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid
SMILESCCOC(=O)C1Nc2ccc(C(=O)O)cc2C2C=CCC12
InChIInChI=1S/C16H17NO4/c1-2-21-16(20)14-11-5-3-4-10(11)12-8-9(15(18)19)6-7-13(12)17-14/h3-4,6-8,10-11,14,17H,2,5H2,1H3,(H,18,19)
InChIKeyLQFSYWYGZHWLIW-UHFFFAOYSA-N
XLogP2.40
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 4-ethoxycarbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid?
The IUPAC name of 4-ethoxycarbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid (CID 3850620) is 4-ethoxycarbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid.
What is the SMILES notation for 4-ethoxycarbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid?
The canonical SMILES for 4-ethoxycarbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid is CCOC(=O)C1Nc2ccc(C(=O)O)cc2C2C=CCC12.
What is the InChIKey of 4-ethoxycarbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid?
The InChIKey is LQFSYWYGZHWLIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4/c1-2-21-16(20)14-11-5-3-4-10(11)12-8-9(15(18)19)6-7-13(12)17-14/h3-4,6-8,10-11,14,17H,2,5H2,1H3,(H,18,19).
What are the key properties of 4-ethoxycarbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid?
4-ethoxycarbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid has a molecular weight of 287.32 g/mol, XLogP of 2.40, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxycarbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid is sourced from PubChem (CID 3850620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).