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

C17H22N2O — CID 71491125

IUPAC4-[3-[(3aR,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]propoxy]benzonitrile
SMILESN#Cc1ccc(OCCCN2C[C@@H]3CCC[C@H]3C2)cc1
InChIInChI=1S/C17H22N2O/c18-11-14-5-7-17(8-6-14)20-10-2-9-19-12-15-3-1-4-16(15)13-19/h5-8,15-16H,1-4,9-10,12-13H2/t15-,16-/m0/s1
InChIKeyFZVUPVAPBSQQIR-HOTGVXAUSA-N
MW270.38 g/mol
LogP3.06
Rot. Bonds5

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

4-[3-[(3aR,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]propoxy]benzonitrile (PubChem CID 71491125) has the molecular formula C17H22N2O and a molecular weight of 270.38 g/mol. Its IUPAC name is 4-[3-[(3aR,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]propoxy]benzonitrile.

Molecular Properties

Compound Name4-[3-[(3aR,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]propoxy]benzonitrile
PubChem CID71491125
Molecular FormulaC17H22N2O
Molecular Weight270.38 g/mol
Exact Mass270.17
IUPAC Name4-[3-[(3aR,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]propoxy]benzonitrile
SMILESN#Cc1ccc(OCCCN2C[C@@H]3CCC[C@H]3C2)cc1
InChIInChI=1S/C17H22N2O/c18-11-14-5-7-17(8-6-14)20-10-2-9-19-12-15-3-1-4-16(15)13-19/h5-8,15-16H,1-4,9-10,12-13H2/t15-,16-/m0/s1
InChIKeyFZVUPVAPBSQQIR-HOTGVXAUSA-N
XLogP3.06
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.38
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propoxy]phenyl]methanamine
CID 115559167
4-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propoxy]benzaldehyde
CID 172730265
4-(3-piperidin-1-ylpropoxy)benzonitrile
CID 2994072
4-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propoxy]benzonitrile
CID 7380226
4-[3-(3-aminopyrrolidin-1-yl)propoxy]benzonitrile
CID 67132046
4-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)butylamino]benzonitrile
CID 69063570
4-[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)propoxy]benzonitrile
CID 78954854
4-[4-[3-(3-hydroxypyrrolidin-1-yl)propoxy]phenyl]benzonitrile
CID 22994404
4-[3-[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]propoxy]benzenecarboximidamide
CID 151361349
4-(3-morpholin-4-ylpropoxy)benzonitrile
CID 2993836
2-[4-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propoxy]phenyl]oxetan-3-amine
CID 123407782
[4-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propoxy]phenyl]-(azepan-1-yl)methanone
CID 69067342

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(3aR,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]propoxy]benzonitrile?
The IUPAC name of 4-[3-[(3aR,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]propoxy]benzonitrile (CID 71491125) is 4-[3-[(3aR,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]propoxy]benzonitrile.
What is the SMILES notation for 4-[3-[(3aR,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]propoxy]benzonitrile?
The canonical SMILES for 4-[3-[(3aR,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]propoxy]benzonitrile is N#Cc1ccc(OCCCN2C[C@@H]3CCC[C@H]3C2)cc1.
What is the InChIKey of 4-[3-[(3aR,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]propoxy]benzonitrile?
The InChIKey is FZVUPVAPBSQQIR-HOTGVXAUSA-N. The full InChI is InChI=1S/C17H22N2O/c18-11-14-5-7-17(8-6-14)20-10-2-9-19-12-15-3-1-4-16(15)13-19/h5-8,15-16H,1-4,9-10,12-13H2/t15-,16-/m0/s1.
What are the key properties of 4-[3-[(3aR,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]propoxy]benzonitrile?
4-[3-[(3aR,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]propoxy]benzonitrile has a molecular weight of 270.38 g/mol, XLogP of 3.06, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(3aR,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]propoxy]benzonitrile is sourced from PubChem (CID 71491125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).