(3aS,4R,9bR)-4-ethoxycarbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid

C16H17NO4 — CID 6620816

IUPAC(3aS,4R,9bR)-4-ethoxycarbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid
SMILESCCOC(=O)[C@@H]1Nc2ccc(C(=O)O)cc2[C@@H]2C=CC[C@H]12
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)/t10-,11+,14-/m1/s1
InChIKeyLQFSYWYGZHWLIW-UHIISALHSA-N
MW287.32 g/mol
LogP2.40
Rot. Bonds3

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

(3aS,4R,9bR)-4-ethoxycarbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid (PubChem CID 6620816) has the molecular formula C16H17NO4 and a molecular weight of 287.32 g/mol. Its IUPAC name is (3aS,4R,9bR)-4-ethoxycarbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid.

Molecular Properties

Compound Name(3aS,4R,9bR)-4-ethoxycarbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid
PubChem CID6620816
Molecular FormulaC16H17NO4
Molecular Weight287.32 g/mol
Exact Mass287.12
IUPAC Name(3aS,4R,9bR)-4-ethoxycarbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid
SMILESCCOC(=O)[C@@H]1Nc2ccc(C(=O)O)cc2[C@@H]2C=CC[C@H]12
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)/t10-,11+,14-/m1/s1
InChIKeyLQFSYWYGZHWLIW-UHIISALHSA-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 (3aS,4R,9bR)-4-ethoxycarbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid?
The IUPAC name of (3aS,4R,9bR)-4-ethoxycarbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid (CID 6620816) is (3aS,4R,9bR)-4-ethoxycarbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid.
What is the SMILES notation for (3aS,4R,9bR)-4-ethoxycarbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid?
The canonical SMILES for (3aS,4R,9bR)-4-ethoxycarbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid is CCOC(=O)[C@@H]1Nc2ccc(C(=O)O)cc2[C@@H]2C=CC[C@H]12.
What is the InChIKey of (3aS,4R,9bR)-4-ethoxycarbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid?
The InChIKey is LQFSYWYGZHWLIW-UHIISALHSA-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)/t10-,11+,14-/m1/s1.
What are the key properties of (3aS,4R,9bR)-4-ethoxycarbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid?
(3aS,4R,9bR)-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 (3aS,4R,9bR)-4-ethoxycarbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid is sourced from PubChem (CID 6620816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).