4-acetyl-1-(1,3-dimethylpiperidin-4-yl)pyrrole-2-carboxylic acid

C14H20N2O3 — CID 114606961

IUPAC4-acetyl-1-(1,3-dimethylpiperidin-4-yl)pyrrole-2-carboxylic acid
SMILESCC(=O)c1cc(C(=O)O)n(C2CCN(C)CC2C)c1
InChIInChI=1S/C14H20N2O3/c1-9-7-15(3)5-4-12(9)16-8-11(10(2)17)6-13(16)14(18)19/h6,8-9,12H,4-5,7H2,1-3H3,(H,18,19)
InChIKeyOOEQKFQVCLYSAB-UHFFFAOYSA-N
MW264.32 g/mol
LogP1.90
Rot. Bonds3

About 4-acetyl-1-(1,3-dimethylpiperidin-4-yl)pyrrole-2-carboxylic acid

4-acetyl-1-(1,3-dimethylpiperidin-4-yl)pyrrole-2-carboxylic acid (PubChem CID 114606961) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is 4-acetyl-1-(1,3-dimethylpiperidin-4-yl)pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-acetyl-1-(1,3-dimethylpiperidin-4-yl)pyrrole-2-carboxylic acid
PubChem CID114606961
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Name4-acetyl-1-(1,3-dimethylpiperidin-4-yl)pyrrole-2-carboxylic acid
SMILESCC(=O)c1cc(C(=O)O)n(C2CCN(C)CC2C)c1
InChIInChI=1S/C14H20N2O3/c1-9-7-15(3)5-4-12(9)16-8-11(10(2)17)6-13(16)14(18)19/h6,8-9,12H,4-5,7H2,1-3H3,(H,18,19)
InChIKeyOOEQKFQVCLYSAB-UHFFFAOYSA-N
XLogP1.90
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-acetyl-1-[(1-methylpyrrolidin-3-yl)methyl]pyrrole-2-carboxylic acid
CID 114604126
4-acetyl-1-methylpyrrole-2-carboxylic acid
CID 2764240
4-acetyl-1-[(4-methylcyclohexyl)methyl]pyrrole-2-carboxylic acid
CID 114605343
1-[(3R,4R)-1,3-dimethylpiperidin-4-yl]piperidine-4-carboxylic acid
CID 124525677
1-(1,3-dimethylpiperidin-4-yl)-2-oxo-3H-benzimidazole-5-carboxylic acid
CID 114504427
2-[1-(1,3-dimethylpiperidin-4-yl)-4-oxopyrimidin-2-yl]sulfanylacetic acid
CID 114506005
(2R)-1-[(3R,4S)-1,3-dimethylpiperidin-4-yl]pyrrolidine-2-carboxylic acid
CID 51980118
3-(1,3-dimethylpiperidin-4-yl)benzotriazole-4-carboxylic acid
CID 114504445
1-(1,3-dimethylpiperidin-4-yl)-3-(methylamino)pyrrolidin-2-one
CID 114504246
1,3-dimethyl-4-pyrrol-1-ylpiperidine
CID 114505789
4-[5-(azetidin-3-yl)imidazol-1-yl]-1,3-dimethylpiperidine
CID 114722747
1-(2-methylcyclobutyl)-6-oxopyridine-3-carboxylic acid
CID 130556374

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-1-(1,3-dimethylpiperidin-4-yl)pyrrole-2-carboxylic acid?
The IUPAC name of 4-acetyl-1-(1,3-dimethylpiperidin-4-yl)pyrrole-2-carboxylic acid (CID 114606961) is 4-acetyl-1-(1,3-dimethylpiperidin-4-yl)pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-acetyl-1-(1,3-dimethylpiperidin-4-yl)pyrrole-2-carboxylic acid?
The canonical SMILES for 4-acetyl-1-(1,3-dimethylpiperidin-4-yl)pyrrole-2-carboxylic acid is CC(=O)c1cc(C(=O)O)n(C2CCN(C)CC2C)c1.
What is the InChIKey of 4-acetyl-1-(1,3-dimethylpiperidin-4-yl)pyrrole-2-carboxylic acid?
The InChIKey is OOEQKFQVCLYSAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-9-7-15(3)5-4-12(9)16-8-11(10(2)17)6-13(16)14(18)19/h6,8-9,12H,4-5,7H2,1-3H3,(H,18,19).
What are the key properties of 4-acetyl-1-(1,3-dimethylpiperidin-4-yl)pyrrole-2-carboxylic acid?
4-acetyl-1-(1,3-dimethylpiperidin-4-yl)pyrrole-2-carboxylic acid has a molecular weight of 264.32 g/mol, XLogP of 1.90, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-1-(1,3-dimethylpiperidin-4-yl)pyrrole-2-carboxylic acid is sourced from PubChem (CID 114606961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).