3-[(2R,3aS,6aS)-6a-(methylperoxymethyl)-2,3,3a,4,5,6-hexahydro-1H-cyclopenta[b]pyrrol-2-yl]quinoline

C18H22N2O2 — CID 59894364

IUPAC3-[(2R,3aS,6aS)-6a-(methylperoxymethyl)-2,3,3a,4,5,6-hexahydro-1H-cyclopenta[b]pyrrol-2-yl]quinoline
SMILESCOOC[C@]12CCC[C@H]1C[C@H](c1cnc3ccccc3c1)N2
InChIInChI=1S/C18H22N2O2/c1-21-22-12-18-8-4-6-15(18)10-17(20-18)14-9-13-5-2-3-7-16(13)19-11-14/h2-3,5,7,9,11,15,17,20H,4,6,8,10,12H2,1H3/t15-,17+,18+/m0/s1
InChIKeyQGUYMBURJWZVOU-CGTJXYLNSA-N
MW298.39 g/mol
LogP3.39
Rot. Bonds4

About 3-[(2R,3aS,6aS)-6a-(methylperoxymethyl)-2,3,3a,4,5,6-hexahydro-1H-cyclopenta[b]pyrrol-2-yl]quinoline

3-[(2R,3aS,6aS)-6a-(methylperoxymethyl)-2,3,3a,4,5,6-hexahydro-1H-cyclopenta[b]pyrrol-2-yl]quinoline (PubChem CID 59894364) has the molecular formula C18H22N2O2 and a molecular weight of 298.39 g/mol. Its IUPAC name is 3-[(2R,3aS,6aS)-6a-(methylperoxymethyl)-2,3,3a,4,5,6-hexahydro-1H-cyclopenta[b]pyrrol-2-yl]quinoline.

Molecular Properties

Compound Name3-[(2R,3aS,6aS)-6a-(methylperoxymethyl)-2,3,3a,4,5,6-hexahydro-1H-cyclopenta[b]pyrrol-2-yl]quinoline
PubChem CID59894364
Molecular FormulaC18H22N2O2
Molecular Weight298.39 g/mol
Exact Mass298.17
IUPAC Name3-[(2R,3aS,6aS)-6a-(methylperoxymethyl)-2,3,3a,4,5,6-hexahydro-1H-cyclopenta[b]pyrrol-2-yl]quinoline
SMILESCOOC[C@]12CCC[C@H]1C[C@H](c1cnc3ccccc3c1)N2
InChIInChI=1S/C18H22N2O2/c1-21-22-12-18-8-4-6-15(18)10-17(20-18)14-9-13-5-2-3-7-16(13)19-11-14/h2-3,5,7,9,11,15,17,20H,4,6,8,10,12H2,1H3/t15-,17+,18+/m0/s1
InChIKeyQGUYMBURJWZVOU-CGTJXYLNSA-N
XLogP3.39
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2R,3aS,6aS)-6a-(methylperoxymethyl)-2,3,3a,4,5,6-hexahydro-1H-cyclopenta[b]pyrrol-2-yl]quinoline?
The IUPAC name of 3-[(2R,3aS,6aS)-6a-(methylperoxymethyl)-2,3,3a,4,5,6-hexahydro-1H-cyclopenta[b]pyrrol-2-yl]quinoline (CID 59894364) is 3-[(2R,3aS,6aS)-6a-(methylperoxymethyl)-2,3,3a,4,5,6-hexahydro-1H-cyclopenta[b]pyrrol-2-yl]quinoline.
What is the SMILES notation for 3-[(2R,3aS,6aS)-6a-(methylperoxymethyl)-2,3,3a,4,5,6-hexahydro-1H-cyclopenta[b]pyrrol-2-yl]quinoline?
The canonical SMILES for 3-[(2R,3aS,6aS)-6a-(methylperoxymethyl)-2,3,3a,4,5,6-hexahydro-1H-cyclopenta[b]pyrrol-2-yl]quinoline is COOC[C@]12CCC[C@H]1C[C@H](c1cnc3ccccc3c1)N2.
What is the InChIKey of 3-[(2R,3aS,6aS)-6a-(methylperoxymethyl)-2,3,3a,4,5,6-hexahydro-1H-cyclopenta[b]pyrrol-2-yl]quinoline?
The InChIKey is QGUYMBURJWZVOU-CGTJXYLNSA-N. The full InChI is InChI=1S/C18H22N2O2/c1-21-22-12-18-8-4-6-15(18)10-17(20-18)14-9-13-5-2-3-7-16(13)19-11-14/h2-3,5,7,9,11,15,17,20H,4,6,8,10,12H2,1H3/t15-,17+,18+/m0/s1.
What are the key properties of 3-[(2R,3aS,6aS)-6a-(methylperoxymethyl)-2,3,3a,4,5,6-hexahydro-1H-cyclopenta[b]pyrrol-2-yl]quinoline?
3-[(2R,3aS,6aS)-6a-(methylperoxymethyl)-2,3,3a,4,5,6-hexahydro-1H-cyclopenta[b]pyrrol-2-yl]quinoline has a molecular weight of 298.39 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,3aS,6aS)-6a-(methylperoxymethyl)-2,3,3a,4,5,6-hexahydro-1H-cyclopenta[b]pyrrol-2-yl]quinoline is sourced from PubChem (CID 59894364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).