4-[(2-benzoyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)oxy]-2-chlorobenzonitrile

C21H19ClN2O2 — CID 155219191

IUPAC4-[(2-benzoyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)oxy]-2-chlorobenzonitrile
SMILESN#Cc1ccc(OC2CC3CN(C(=O)c4ccccc4)CC3C2)cc1Cl
InChIInChI=1S/C21H19ClN2O2/c22-20-10-18(7-6-15(20)11-23)26-19-8-16-12-24(13-17(16)9-19)21(25)14-4-2-1-3-5-14/h1-7,10,16-17,19H,8-9,12-13H2
InChIKeyKYVLFRPASTYRMA-UHFFFAOYSA-N
MW366.85 g/mol
LogP4.14
Rot. Bonds3

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

4-[(2-benzoyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)oxy]-2-chlorobenzonitrile (PubChem CID 155219191) has the molecular formula C21H19ClN2O2 and a molecular weight of 366.85 g/mol. Its IUPAC name is 4-[(2-benzoyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)oxy]-2-chlorobenzonitrile.

Molecular Properties

Compound Name4-[(2-benzoyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)oxy]-2-chlorobenzonitrile
PubChem CID155219191
Molecular FormulaC21H19ClN2O2
Molecular Weight366.85 g/mol
Exact Mass366.11
IUPAC Name4-[(2-benzoyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)oxy]-2-chlorobenzonitrile
SMILESN#Cc1ccc(OC2CC3CN(C(=O)c4ccccc4)CC3C2)cc1Cl
InChIInChI=1S/C21H19ClN2O2/c22-20-10-18(7-6-15(20)11-23)26-19-8-16-12-24(13-17(16)9-19)21(25)14-4-2-1-3-5-14/h1-7,10,16-17,19H,8-9,12-13H2
InChIKeyKYVLFRPASTYRMA-UHFFFAOYSA-N
XLogP4.14
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.85
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[3-(3-chloro-4-cyanophenoxy)-8-azabicyclo[3.2.1]octane-8-carbonyl]benzoic acid
CID 170199196
N-[5-(3-chloro-4-cyanophenoxy)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]pyridine-2-carboxamide
CID 155219152
[(3aR,6aS)-5-phenoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[4-(3-aminopropoxy)phenyl]methanone
CID 110145694
2-chloro-4-[[8-(4-piperidin-4-ylbenzoyl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile
CID 169022600
N-[5-(3-bromo-4-cyanophenoxy)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]benzamide
CID 155219140
4-[4-(2-bromoacetyl)cyclohexyl]oxy-2-chlorobenzonitrile
CID 134441275
[6-(4-fluorophenoxy)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-phenylmethanone
CID 19438912
2-chloro-4-[[5-(5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]oxy]benzonitrile
CID 155218670
2-chloro-4-[1-(3-ethylpyridine-2-carbonyl)piperidin-4-yl]oxybenzonitrile
CID 163931755
[(3aR,6aS)-5-phenoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[2-(dimethylamino)pyrimidin-5-yl]methanone
CID 110134846
[(3aR,6aS)-5-[(2-fluoro-3-pyridinyl)oxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-phenylmethanone
CID 121247394
(4-ethylphenyl) 4-(3-chloro-4-cyanophenoxy)piperidine-1-carboxylate
CID 162438921

Frequently Asked Questions

What is the IUPAC name of 4-[(2-benzoyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)oxy]-2-chlorobenzonitrile?
The IUPAC name of 4-[(2-benzoyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)oxy]-2-chlorobenzonitrile (CID 155219191) is 4-[(2-benzoyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)oxy]-2-chlorobenzonitrile.
What is the SMILES notation for 4-[(2-benzoyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)oxy]-2-chlorobenzonitrile?
The canonical SMILES for 4-[(2-benzoyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)oxy]-2-chlorobenzonitrile is N#Cc1ccc(OC2CC3CN(C(=O)c4ccccc4)CC3C2)cc1Cl.
What is the InChIKey of 4-[(2-benzoyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)oxy]-2-chlorobenzonitrile?
The InChIKey is KYVLFRPASTYRMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O2/c22-20-10-18(7-6-15(20)11-23)26-19-8-16-12-24(13-17(16)9-19)21(25)14-4-2-1-3-5-14/h1-7,10,16-17,19H,8-9,12-13H2.
What are the key properties of 4-[(2-benzoyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)oxy]-2-chlorobenzonitrile?
4-[(2-benzoyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)oxy]-2-chlorobenzonitrile has a molecular weight of 366.85 g/mol, XLogP of 4.14, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-benzoyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)oxy]-2-chlorobenzonitrile is sourced from PubChem (CID 155219191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).