5-(3-acetyl-2,5-dimethylpyrrol-1-yl)-2-pyrrolidin-1-ylbenzoic acid

C19H22N2O3 — CID 23008610

IUPAC5-(3-acetyl-2,5-dimethylpyrrol-1-yl)-2-pyrrolidin-1-ylbenzoic acid
SMILESCC(=O)c1cc(C)n(-c2ccc(N3CCCC3)c(C(=O)O)c2)c1C
InChIInChI=1S/C19H22N2O3/c1-12-10-16(14(3)22)13(2)21(12)15-6-7-18(17(11-15)19(23)24)20-8-4-5-9-20/h6-7,10-11H,4-5,8-9H2,1-3H3,(H,23,24)
InChIKeyWROFRNPPABPZKU-UHFFFAOYSA-N
MW326.40 g/mol
LogP3.60
Rot. Bonds4

About 5-(3-acetyl-2,5-dimethylpyrrol-1-yl)-2-pyrrolidin-1-ylbenzoic acid

5-(3-acetyl-2,5-dimethylpyrrol-1-yl)-2-pyrrolidin-1-ylbenzoic acid (PubChem CID 23008610) has the molecular formula C19H22N2O3 and a molecular weight of 326.40 g/mol. Its IUPAC name is 5-(3-acetyl-2,5-dimethylpyrrol-1-yl)-2-pyrrolidin-1-ylbenzoic acid.

Molecular Properties

Compound Name5-(3-acetyl-2,5-dimethylpyrrol-1-yl)-2-pyrrolidin-1-ylbenzoic acid
PubChem CID23008610
Molecular FormulaC19H22N2O3
Molecular Weight326.40 g/mol
Exact Mass326.16
IUPAC Name5-(3-acetyl-2,5-dimethylpyrrol-1-yl)-2-pyrrolidin-1-ylbenzoic acid
SMILESCC(=O)c1cc(C)n(-c2ccc(N3CCCC3)c(C(=O)O)c2)c1C
InChIInChI=1S/C19H22N2O3/c1-12-10-16(14(3)22)13(2)21(12)15-6-7-18(17(11-15)19(23)24)20-8-4-5-9-20/h6-7,10-11H,4-5,8-9H2,1-3H3,(H,23,24)
InChIKeyWROFRNPPABPZKU-UHFFFAOYSA-N
XLogP3.60
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(3-acetyl-2,5-dimethylpyrrol-1-yl)-2-pyrrolidin-1-ylbenzoic acid?
The IUPAC name of 5-(3-acetyl-2,5-dimethylpyrrol-1-yl)-2-pyrrolidin-1-ylbenzoic acid (CID 23008610) is 5-(3-acetyl-2,5-dimethylpyrrol-1-yl)-2-pyrrolidin-1-ylbenzoic acid.
What is the SMILES notation for 5-(3-acetyl-2,5-dimethylpyrrol-1-yl)-2-pyrrolidin-1-ylbenzoic acid?
The canonical SMILES for 5-(3-acetyl-2,5-dimethylpyrrol-1-yl)-2-pyrrolidin-1-ylbenzoic acid is CC(=O)c1cc(C)n(-c2ccc(N3CCCC3)c(C(=O)O)c2)c1C.
What is the InChIKey of 5-(3-acetyl-2,5-dimethylpyrrol-1-yl)-2-pyrrolidin-1-ylbenzoic acid?
The InChIKey is WROFRNPPABPZKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O3/c1-12-10-16(14(3)22)13(2)21(12)15-6-7-18(17(11-15)19(23)24)20-8-4-5-9-20/h6-7,10-11H,4-5,8-9H2,1-3H3,(H,23,24).
What are the key properties of 5-(3-acetyl-2,5-dimethylpyrrol-1-yl)-2-pyrrolidin-1-ylbenzoic acid?
5-(3-acetyl-2,5-dimethylpyrrol-1-yl)-2-pyrrolidin-1-ylbenzoic acid has a molecular weight of 326.40 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-acetyl-2,5-dimethylpyrrol-1-yl)-2-pyrrolidin-1-ylbenzoic acid is sourced from PubChem (CID 23008610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).