[(3aS,4R,6aS)-1-(3-chloro-4-cyano-2-methylphenyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-4-yl] benzoate

C22H19ClN2O3 — CID 59259572

IUPAC[(3aS,4R,6aS)-1-(3-chloro-4-cyano-2-methylphenyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-4-yl] benzoate
SMILESCc1c(N2C(=O)C[C@@H]3[C@H](OC(=O)c4ccccc4)CC[C@@H]32)ccc(C#N)c1Cl
InChIInChI=1S/C22H19ClN2O3/c1-13-17(8-7-15(12-24)21(13)23)25-18-9-10-19(16(18)11-20(25)26)28-22(27)14-5-3-2-4-6-14/h2-8,16,18-19H,9-11H2,1H3/t16-,18-,19+/m0/s1
InChIKeyJETUWVHOQIJCRE-YTQUADARSA-N
MW394.86 g/mol
LogP4.26
Rot. Bonds3

About [(3aS,4R,6aS)-1-(3-chloro-4-cyano-2-methylphenyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-4-yl] benzoate

[(3aS,4R,6aS)-1-(3-chloro-4-cyano-2-methylphenyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-4-yl] benzoate (PubChem CID 59259572) has the molecular formula C22H19ClN2O3 and a molecular weight of 394.86 g/mol. Its IUPAC name is [(3aS,4R,6aS)-1-(3-chloro-4-cyano-2-methylphenyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-4-yl] benzoate.

Molecular Properties

Compound Name[(3aS,4R,6aS)-1-(3-chloro-4-cyano-2-methylphenyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-4-yl] benzoate
PubChem CID59259572
Molecular FormulaC22H19ClN2O3
Molecular Weight394.86 g/mol
Exact Mass394.11
IUPAC Name[(3aS,4R,6aS)-1-(3-chloro-4-cyano-2-methylphenyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-4-yl] benzoate
SMILESCc1c(N2C(=O)C[C@@H]3[C@H](OC(=O)c4ccccc4)CC[C@@H]32)ccc(C#N)c1Cl
InChIInChI=1S/C22H19ClN2O3/c1-13-17(8-7-15(12-24)21(13)23)25-18-9-10-19(16(18)11-20(25)26)28-22(27)14-5-3-2-4-6-14/h2-8,16,18-19H,9-11H2,1H3/t16-,18-,19+/m0/s1
InChIKeyJETUWVHOQIJCRE-YTQUADARSA-N
XLogP4.26
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.86
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(3aS,4R,6aS)-1-(3-chloro-4-cyano-2-methylphenyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-4-yl] benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aS,4R,6aS)-1-(3-chloro-4-cyano-2-methylphenyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-4-yl] benzoate?
The IUPAC name of [(3aS,4R,6aS)-1-(3-chloro-4-cyano-2-methylphenyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-4-yl] benzoate (CID 59259572) is [(3aS,4R,6aS)-1-(3-chloro-4-cyano-2-methylphenyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-4-yl] benzoate.
What is the SMILES notation for [(3aS,4R,6aS)-1-(3-chloro-4-cyano-2-methylphenyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-4-yl] benzoate?
The canonical SMILES for [(3aS,4R,6aS)-1-(3-chloro-4-cyano-2-methylphenyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-4-yl] benzoate is Cc1c(N2C(=O)C[C@@H]3[C@H](OC(=O)c4ccccc4)CC[C@@H]32)ccc(C#N)c1Cl.
What is the InChIKey of [(3aS,4R,6aS)-1-(3-chloro-4-cyano-2-methylphenyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-4-yl] benzoate?
The InChIKey is JETUWVHOQIJCRE-YTQUADARSA-N. The full InChI is InChI=1S/C22H19ClN2O3/c1-13-17(8-7-15(12-24)21(13)23)25-18-9-10-19(16(18)11-20(25)26)28-22(27)14-5-3-2-4-6-14/h2-8,16,18-19H,9-11H2,1H3/t16-,18-,19+/m0/s1.
What are the key properties of [(3aS,4R,6aS)-1-(3-chloro-4-cyano-2-methylphenyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-4-yl] benzoate?
[(3aS,4R,6aS)-1-(3-chloro-4-cyano-2-methylphenyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-4-yl] benzoate has a molecular weight of 394.86 g/mol, XLogP of 4.26, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4R,6aS)-1-(3-chloro-4-cyano-2-methylphenyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-4-yl] benzoate is sourced from PubChem (CID 59259572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).