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

C22H19ClN2O3 — CID 90876321

IUPAC2-[1-(3-chloro-4-cyano-2-methylphenyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-4-yl]benzoic acid
SMILESCc1c(N2C(=O)CC3C(c4ccccc4C(=O)O)CCC32)ccc(C#N)c1Cl
InChIInChI=1S/C22H19ClN2O3/c1-12-18(8-6-13(11-24)21(12)23)25-19-9-7-15(17(19)10-20(25)26)14-4-2-3-5-16(14)22(27)28/h2-6,8,15,17,19H,7,9-10H2,1H3,(H,27,28)
InChIKeyZDSUWCIXTSYOCA-UHFFFAOYSA-N
MW394.86 g/mol
LogP4.52
Rot. Bonds3

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

2-[1-(3-chloro-4-cyano-2-methylphenyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-4-yl]benzoic acid (PubChem CID 90876321) has the molecular formula C22H19ClN2O3 and a molecular weight of 394.86 g/mol. Its IUPAC name is 2-[1-(3-chloro-4-cyano-2-methylphenyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-4-yl]benzoic acid.

Molecular Properties

Compound Name2-[1-(3-chloro-4-cyano-2-methylphenyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-4-yl]benzoic acid
PubChem CID90876321
Molecular FormulaC22H19ClN2O3
Molecular Weight394.86 g/mol
Exact Mass394.11
IUPAC Name2-[1-(3-chloro-4-cyano-2-methylphenyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-4-yl]benzoic acid
SMILESCc1c(N2C(=O)CC3C(c4ccccc4C(=O)O)CCC32)ccc(C#N)c1Cl
InChIInChI=1S/C22H19ClN2O3/c1-12-18(8-6-13(11-24)21(12)23)25-19-9-7-15(17(19)10-20(25)26)14-4-2-3-5-16(14)22(27)28/h2-6,8,15,17,19H,7,9-10H2,1H3,(H,27,28)
InChIKeyZDSUWCIXTSYOCA-UHFFFAOYSA-N
XLogP4.52
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.86
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-chloro-4-cyano-2-methylphenyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-4-yl]benzoic acid?
The IUPAC name of 2-[1-(3-chloro-4-cyano-2-methylphenyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-4-yl]benzoic acid (CID 90876321) is 2-[1-(3-chloro-4-cyano-2-methylphenyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-4-yl]benzoic acid.
What is the SMILES notation for 2-[1-(3-chloro-4-cyano-2-methylphenyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-4-yl]benzoic acid?
The canonical SMILES for 2-[1-(3-chloro-4-cyano-2-methylphenyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-4-yl]benzoic acid is Cc1c(N2C(=O)CC3C(c4ccccc4C(=O)O)CCC32)ccc(C#N)c1Cl.
What is the InChIKey of 2-[1-(3-chloro-4-cyano-2-methylphenyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-4-yl]benzoic acid?
The InChIKey is ZDSUWCIXTSYOCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN2O3/c1-12-18(8-6-13(11-24)21(12)23)25-19-9-7-15(17(19)10-20(25)26)14-4-2-3-5-16(14)22(27)28/h2-6,8,15,17,19H,7,9-10H2,1H3,(H,27,28).
What are the key properties of 2-[1-(3-chloro-4-cyano-2-methylphenyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-4-yl]benzoic acid?
2-[1-(3-chloro-4-cyano-2-methylphenyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-4-yl]benzoic acid has a molecular weight of 394.86 g/mol, XLogP of 4.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-chloro-4-cyano-2-methylphenyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-4-yl]benzoic acid is sourced from PubChem (CID 90876321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).