4-acetyl-1-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)pyrrole-2-carboxylic acid

C15H20N2O3 — CID 114606266

IUPAC4-acetyl-1-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)pyrrole-2-carboxylic acid
SMILESCC(=O)c1cc(C(=O)O)n(C2CCN3CCCC3C2)c1
InChIInChI=1S/C15H20N2O3/c1-10(18)11-7-14(15(19)20)17(9-11)13-4-6-16-5-2-3-12(16)8-13/h7,9,12-13H,2-6,8H2,1H3,(H,19,20)
InChIKeyYPJJRIZJSKIPBI-UHFFFAOYSA-N
MW276.34 g/mol
LogP2.19
Rot. Bonds3

About 4-acetyl-1-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)pyrrole-2-carboxylic acid

4-acetyl-1-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)pyrrole-2-carboxylic acid (PubChem CID 114606266) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is 4-acetyl-1-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-acetyl-1-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)pyrrole-2-carboxylic acid
PubChem CID114606266
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Name4-acetyl-1-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)pyrrole-2-carboxylic acid
SMILESCC(=O)c1cc(C(=O)O)n(C2CCN3CCCC3C2)c1
InChIInChI=1S/C15H20N2O3/c1-10(18)11-7-14(15(19)20)17(9-11)13-4-6-16-5-2-3-12(16)8-13/h7,9,12-13H,2-6,8H2,1H3,(H,19,20)
InChIKeyYPJJRIZJSKIPBI-UHFFFAOYSA-N
XLogP2.19
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-acetyl-1-(1,3-dimethylpiperidin-4-yl)pyrrole-2-carboxylic acid
CID 114606961
4-bromo-1-(1,2-dimethylpiperidin-4-yl)pyrrole-2-carboxylic acid
CID 114606269
4-acetyl-1-methylpyrrole-2-carboxylic acid
CID 2764240
1-cyclooctyl-4-iodopyrrole-2-carboxylic acid
CID 114603756
1-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)benzimidazole-4-carboxylic acid
CID 115543965
4-iodo-1-(3-methylcyclopentyl)pyrrole-2-carboxylic acid
CID 114606976
1-(1-cyclopentylpiperidin-4-yl)azepane;oxalic acid
CID 17369286
1-[4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)phenyl]ethanone
CID 63150977
1-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]ethanone
CID 143437550
1-cyclobutyl-4-sulfamoylpyrrole-2-carboxylic acid
CID 114612783
4-chloro-1-(1-ethylpiperidin-3-yl)pyrrole-2-carboxylic acid
CID 114604375
4-acetyl-1-(oxan-2-ylmethyl)pyrrole-2-carboxylic acid
CID 114604636

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-1-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)pyrrole-2-carboxylic acid?
The IUPAC name of 4-acetyl-1-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)pyrrole-2-carboxylic acid (CID 114606266) is 4-acetyl-1-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-acetyl-1-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)pyrrole-2-carboxylic acid?
The canonical SMILES for 4-acetyl-1-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)pyrrole-2-carboxylic acid is CC(=O)c1cc(C(=O)O)n(C2CCN3CCCC3C2)c1.
What is the InChIKey of 4-acetyl-1-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)pyrrole-2-carboxylic acid?
The InChIKey is YPJJRIZJSKIPBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3/c1-10(18)11-7-14(15(19)20)17(9-11)13-4-6-16-5-2-3-12(16)8-13/h7,9,12-13H,2-6,8H2,1H3,(H,19,20).
What are the key properties of 4-acetyl-1-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)pyrrole-2-carboxylic acid?
4-acetyl-1-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)pyrrole-2-carboxylic acid has a molecular weight of 276.34 g/mol, XLogP of 2.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-1-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)pyrrole-2-carboxylic acid is sourced from PubChem (CID 114606266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).