3-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-hydroxypropoxy]benzonitrile

C17H22N2O2 — CID 115559886

IUPAC3-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-hydroxypropoxy]benzonitrile
SMILESN#Cc1cccc(OCC(O)CN2CC3CCCC3C2)c1
InChIInChI=1S/C17H22N2O2/c18-8-13-3-1-6-17(7-13)21-12-16(20)11-19-9-14-4-2-5-15(14)10-19/h1,3,6-7,14-16,20H,2,4-5,9-12H2
InChIKeyXLZUUYNPQVNSEZ-UHFFFAOYSA-N
MW286.37 g/mol
LogP2.03
Rot. Bonds5

About 3-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-hydroxypropoxy]benzonitrile

3-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-hydroxypropoxy]benzonitrile (PubChem CID 115559886) has the molecular formula C17H22N2O2 and a molecular weight of 286.37 g/mol. Its IUPAC name is 3-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-hydroxypropoxy]benzonitrile.

Molecular Properties

Compound Name3-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-hydroxypropoxy]benzonitrile
PubChem CID115559886
Molecular FormulaC17H22N2O2
Molecular Weight286.37 g/mol
Exact Mass286.17
IUPAC Name3-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-hydroxypropoxy]benzonitrile
SMILESN#Cc1cccc(OCC(O)CN2CC3CCCC3C2)c1
InChIInChI=1S/C17H22N2O2/c18-8-13-3-1-6-17(7-13)21-12-16(20)11-19-9-14-4-2-5-15(14)10-19/h1,3,6-7,14-16,20H,2,4-5,9-12H2
InChIKeyXLZUUYNPQVNSEZ-UHFFFAOYSA-N
XLogP2.03
TPSA56.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 43288773
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3-[2-hydroxy-3-[3-(methoxymethyl)pyrrolidin-1-yl]propoxy]benzonitrile
CID 64598108
3-[3-(4,4-dimethylpiperidin-1-yl)-2-hydroxypropoxy]benzonitrile
CID 62936389
3-(2-hydroxy-3-thiomorpholin-4-ylpropoxy)benzonitrile
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3-[2-hydroxy-3-(4-methyl-1,4-diazepan-1-yl)propoxy]benzonitrile
CID 43288850
3-[(2S)-2-hydroxy-3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]propoxy]benzonitrile
CID 53464112
3-(2-hydroxy-3-phenoxypropoxy)benzonitrile
CID 109414644
3-[3-(cyclopentylamino)-2-hydroxypropoxy]benzonitrile
CID 60904310
3-[3-[cyclohexyl(methyl)amino]-2-hydroxypropoxy]benzonitrile
CID 43288694
3-[3-(cyclopentyloxyamino)-2-hydroxypropoxy]benzonitrile
CID 83229717
1-[3-(3-aminophenoxy)-2-hydroxypropyl]pyrrolidine-3,4-diol
CID 106667883

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-hydroxypropoxy]benzonitrile?
The IUPAC name of 3-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-hydroxypropoxy]benzonitrile (CID 115559886) is 3-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-hydroxypropoxy]benzonitrile.
What is the SMILES notation for 3-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-hydroxypropoxy]benzonitrile?
The canonical SMILES for 3-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-hydroxypropoxy]benzonitrile is N#Cc1cccc(OCC(O)CN2CC3CCCC3C2)c1.
What is the InChIKey of 3-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-hydroxypropoxy]benzonitrile?
The InChIKey is XLZUUYNPQVNSEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2/c18-8-13-3-1-6-17(7-13)21-12-16(20)11-19-9-14-4-2-5-15(14)10-19/h1,3,6-7,14-16,20H,2,4-5,9-12H2.
What are the key properties of 3-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-hydroxypropoxy]benzonitrile?
3-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-hydroxypropoxy]benzonitrile has a molecular weight of 286.37 g/mol, XLogP of 2.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-hydroxypropoxy]benzonitrile is sourced from PubChem (CID 115559886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).