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

C14H15NO2 — CID 15205814

IUPACmethyl (3aR,4S,9bS)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate
SMILESCOC(=O)[C@H]1Nc2ccccc2[C@H]2C=CC[C@@H]12
InChIInChI=1S/C14H15NO2/c1-17-14(16)13-11-7-4-6-9(11)10-5-2-3-8-12(10)15-13/h2-6,8-9,11,13,15H,7H2,1H3/t9-,11-,13+/m1/s1
InChIKeyDBORGOIRBJRVEM-XWIASGKRSA-N
MW229.28 g/mol
LogP2.31
Rot. Bonds1

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

methyl (3aR,4S,9bS)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate (PubChem CID 15205814) has the molecular formula C14H15NO2 and a molecular weight of 229.28 g/mol. Its IUPAC name is methyl (3aR,4S,9bS)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate.

Molecular Properties

Compound Namemethyl (3aR,4S,9bS)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate
PubChem CID15205814
Molecular FormulaC14H15NO2
Molecular Weight229.28 g/mol
Exact Mass229.11
IUPAC Namemethyl (3aR,4S,9bS)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate
SMILESCOC(=O)[C@H]1Nc2ccccc2[C@H]2C=CC[C@@H]12
InChIInChI=1S/C14H15NO2/c1-17-14(16)13-11-7-4-6-9(11)10-5-2-3-8-12(10)15-13/h2-6,8-9,11,13,15H,7H2,1H3/t9-,11-,13+/m1/s1
InChIKeyDBORGOIRBJRVEM-XWIASGKRSA-N
XLogP2.31
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 52.31
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'}

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Frequently Asked Questions

What is the IUPAC name of methyl (3aR,4S,9bS)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate?
The IUPAC name of methyl (3aR,4S,9bS)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate (CID 15205814) is methyl (3aR,4S,9bS)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate.
What is the SMILES notation for methyl (3aR,4S,9bS)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate?
The canonical SMILES for methyl (3aR,4S,9bS)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate is COC(=O)[C@H]1Nc2ccccc2[C@H]2C=CC[C@@H]12.
What is the InChIKey of methyl (3aR,4S,9bS)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate?
The InChIKey is DBORGOIRBJRVEM-XWIASGKRSA-N. The full InChI is InChI=1S/C14H15NO2/c1-17-14(16)13-11-7-4-6-9(11)10-5-2-3-8-12(10)15-13/h2-6,8-9,11,13,15H,7H2,1H3/t9-,11-,13+/m1/s1.
What are the key properties of methyl (3aR,4S,9bS)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate?
methyl (3aR,4S,9bS)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate has a molecular weight of 229.28 g/mol, XLogP of 2.31, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aR,4S,9bS)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate is sourced from PubChem (CID 15205814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).