3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-[2-(3-hydroxyprop-1-ynyl)phenyl]methanone

C17H19NO2 — CID 115561106

IUPAC3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-[2-(3-hydroxyprop-1-ynyl)phenyl]methanone
SMILESO=C(c1ccccc1C#CCO)N1CC2CCCC2C1
InChIInChI=1S/C17H19NO2/c19-10-4-8-13-5-1-2-9-16(13)17(20)18-11-14-6-3-7-15(14)12-18/h1-2,5,9,14-15,19H,3,6-7,10-12H2
InChIKeySJAJOVWCIGPOLM-UHFFFAOYSA-N
MW269.34 g/mol
LogP1.90
Rot. Bonds1

About 3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-[2-(3-hydroxyprop-1-ynyl)phenyl]methanone

3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-[2-(3-hydroxyprop-1-ynyl)phenyl]methanone (PubChem CID 115561106) has the molecular formula C17H19NO2 and a molecular weight of 269.34 g/mol. Its IUPAC name is 3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-[2-(3-hydroxyprop-1-ynyl)phenyl]methanone.

Molecular Properties

Compound Name3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-[2-(3-hydroxyprop-1-ynyl)phenyl]methanone
PubChem CID115561106
Molecular FormulaC17H19NO2
Molecular Weight269.34 g/mol
Exact Mass269.14
IUPAC Name3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-[2-(3-hydroxyprop-1-ynyl)phenyl]methanone
SMILESO=C(c1ccccc1C#CCO)N1CC2CCCC2C1
InChIInChI=1S/C17H19NO2/c19-10-4-8-13-5-1-2-9-16(13)17(20)18-11-14-6-3-7-15(14)12-18/h1-2,5,9,14-15,19H,3,6-7,10-12H2
InChIKeySJAJOVWCIGPOLM-UHFFFAOYSA-N
XLogP1.90
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-[3-(3-hydroxyprop-1-ynyl)-2-methylphenyl]methanone
CID 115561124
1,3-dihydroisoindol-2-yl-[2-(3-hydroxyprop-1-ynyl)phenyl]methanone
CID 62230372
3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-[3-(3-aminoprop-1-ynyl)-4-pyridinyl]methanone
CID 115561134
(4-hydroxy-4-methylazepan-1-yl)-[2-(3-hydroxyprop-1-ynyl)phenyl]methanone
CID 107407252
3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-[3-(3-aminoprop-1-ynyl)-2-pyridinyl]methanone
CID 107524658
(4-ethyl-4-methylpiperidin-1-yl)-[2-(3-hydroxyprop-1-ynyl)phenyl]methanone
CID 63161864
[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-[2-(3-hydroxyprop-1-ynyl)phenyl]methanone
CID 62889270
[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-phenylmethanone
CID 15855718
2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)benzenesulfonyl chloride
CID 115559844
(3,4-dihydroxypyrrolidin-1-yl)-[3-(3-hydroxyprop-1-ynyl)-2-pyridinyl]methanone
CID 107523358
[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[2-(2-aminophenyl)sulfanylphenyl]methanone
CID 166391271
2-(3-hydroxyprop-1-ynyl)-N-(2-methylcyclopentyl)benzamide
CID 63279115

Frequently Asked Questions

What is the IUPAC name of 3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-[2-(3-hydroxyprop-1-ynyl)phenyl]methanone?
The IUPAC name of 3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-[2-(3-hydroxyprop-1-ynyl)phenyl]methanone (CID 115561106) is 3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-[2-(3-hydroxyprop-1-ynyl)phenyl]methanone.
What is the SMILES notation for 3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-[2-(3-hydroxyprop-1-ynyl)phenyl]methanone?
The canonical SMILES for 3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-[2-(3-hydroxyprop-1-ynyl)phenyl]methanone is O=C(c1ccccc1C#CCO)N1CC2CCCC2C1.
What is the InChIKey of 3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-[2-(3-hydroxyprop-1-ynyl)phenyl]methanone?
The InChIKey is SJAJOVWCIGPOLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO2/c19-10-4-8-13-5-1-2-9-16(13)17(20)18-11-14-6-3-7-15(14)12-18/h1-2,5,9,14-15,19H,3,6-7,10-12H2.
What are the key properties of 3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-[2-(3-hydroxyprop-1-ynyl)phenyl]methanone?
3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-[2-(3-hydroxyprop-1-ynyl)phenyl]methanone has a molecular weight of 269.34 g/mol, XLogP of 1.90, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-[2-(3-hydroxyprop-1-ynyl)phenyl]methanone is sourced from PubChem (CID 115561106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).