1-(2-phenylethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[b]pyrrol-1-ium-2-one chloride

C15H20ClNO — CID 90023502

IUPAC1-(2-phenylethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[b]pyrrol-1-ium-2-one chloride
SMILESO=C1CC2CCCC2[NH+]1CCc1ccccc1.[Cl-]
InChIInChI=1S/C15H19NO.ClH/c17-15-11-13-7-4-8-14(13)16(15)10-9-12-5-2-1-3-6-12;/h1-3,5-6,13-14H,4,7-11H2;1H
InChIKeyQYYOFGYRMCBBJQ-UHFFFAOYSA-N
MW265.78 g/mol
LogP-1.78
Rot. Bonds3

About 1-(2-phenylethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[b]pyrrol-1-ium-2-one chloride

1-(2-phenylethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[b]pyrrol-1-ium-2-one chloride (PubChem CID 90023502) has the molecular formula C15H20ClNO and a molecular weight of 265.78 g/mol. Its IUPAC name is 1-(2-phenylethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[b]pyrrol-1-ium-2-one chloride.

Molecular Properties

Compound Name1-(2-phenylethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[b]pyrrol-1-ium-2-one chloride
PubChem CID90023502
Molecular FormulaC15H20ClNO
Molecular Weight265.78 g/mol
Exact Mass265.12
IUPAC Name1-(2-phenylethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[b]pyrrol-1-ium-2-one chloride
SMILESO=C1CC2CCCC2[NH+]1CCc1ccccc1.[Cl-]
InChIInChI=1S/C15H19NO.ClH/c17-15-11-13-7-4-8-14(13)16(15)10-9-12-5-2-1-3-6-12;/h1-3,5-6,13-14H,4,7-11H2;1H
InChIKeyQYYOFGYRMCBBJQ-UHFFFAOYSA-N
XLogP-1.78
TPSA21.51 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.78
LogP ≤ 5-1.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(2-phenylethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[b]pyrrol-1-ium-2-one chloride?
The IUPAC name of 1-(2-phenylethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[b]pyrrol-1-ium-2-one chloride (CID 90023502) is 1-(2-phenylethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[b]pyrrol-1-ium-2-one chloride.
What is the SMILES notation for 1-(2-phenylethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[b]pyrrol-1-ium-2-one chloride?
The canonical SMILES for 1-(2-phenylethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[b]pyrrol-1-ium-2-one chloride is O=C1CC2CCCC2[NH+]1CCc1ccccc1.[Cl-].
What is the InChIKey of 1-(2-phenylethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[b]pyrrol-1-ium-2-one chloride?
The InChIKey is QYYOFGYRMCBBJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO.ClH/c17-15-11-13-7-4-8-14(13)16(15)10-9-12-5-2-1-3-6-12;/h1-3,5-6,13-14H,4,7-11H2;1H.
What are the key properties of 1-(2-phenylethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[b]pyrrol-1-ium-2-one chloride?
1-(2-phenylethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[b]pyrrol-1-ium-2-one chloride has a molecular weight of 265.78 g/mol, XLogP of -1.78, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-phenylethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[b]pyrrol-1-ium-2-one chloride is sourced from PubChem (CID 90023502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).