2-[2-[(1-methylpiperidin-4-yl)carbamoyl]pyrrol-1-yl]acetic acid

C13H19N3O3 — CID 79324781

IUPAC2-[2-[(1-methylpiperidin-4-yl)carbamoyl]pyrrol-1-yl]acetic acid
SMILESCN1CCC(NC(=O)c2cccn2CC(=O)O)CC1
InChIInChI=1S/C13H19N3O3/c1-15-7-4-10(5-8-15)14-13(19)11-3-2-6-16(11)9-12(17)18/h2-3,6,10H,4-5,7-9H2,1H3,(H,14,19)(H,17,18)
InChIKeyWQLFOJCRSWJTSZ-UHFFFAOYSA-N
MW265.31 g/mol
LogP0.40
Rot. Bonds4

About 2-[2-[(1-methylpiperidin-4-yl)carbamoyl]pyrrol-1-yl]acetic acid

2-[2-[(1-methylpiperidin-4-yl)carbamoyl]pyrrol-1-yl]acetic acid (PubChem CID 79324781) has the molecular formula C13H19N3O3 and a molecular weight of 265.31 g/mol. Its IUPAC name is 2-[2-[(1-methylpiperidin-4-yl)carbamoyl]pyrrol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(1-methylpiperidin-4-yl)carbamoyl]pyrrol-1-yl]acetic acid
PubChem CID79324781
Molecular FormulaC13H19N3O3
Molecular Weight265.31 g/mol
Exact Mass265.14
IUPAC Name2-[2-[(1-methylpiperidin-4-yl)carbamoyl]pyrrol-1-yl]acetic acid
SMILESCN1CCC(NC(=O)c2cccn2CC(=O)O)CC1
InChIInChI=1S/C13H19N3O3/c1-15-7-4-10(5-8-15)14-13(19)11-3-2-6-16(11)9-12(17)18/h2-3,6,10H,4-5,7-9H2,1H3,(H,14,19)(H,17,18)
InChIKeyWQLFOJCRSWJTSZ-UHFFFAOYSA-N
XLogP0.40
TPSA74.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-[(1-ethylpiperidin-3-yl)carbamoyl]pyrrol-1-yl]acetic acid
CID 79331220
2-[2-[(5-oxopyrrolidin-3-yl)carbamoyl]pyrrol-1-yl]acetic acid
CID 114156976
2-[2-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylcarbamoyl)pyrrol-1-yl]acetic acid
CID 79322092
2-[2-[(1-methyl-2,5-dioxopyrrolidin-3-yl)carbamoyl]pyrrol-1-yl]acetic acid
CID 79330927
2-[2-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamoyl]pyrrol-1-yl]acetic acid
CID 79331133
4-[(1-propylpyrrole-2-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 60808069
2-[3-(cyclopropylcarbamoyl)-2-oxo-1-pyridinyl]acetic acid
CID 112707991
ethane;N-(1-methylpiperidin-4-yl)benzamide
CID 142009687
2-[2-[(2-oxopiperidin-3-yl)carbamoyl]pyrrol-1-yl]acetic acid
CID 79331753
2-[2-[[2-(cyclopropylamino)-2-oxoethyl]-methylcarbamoyl]pyrrol-1-yl]acetic acid
CID 79332055
2-[2-[(2,6-dioxopiperidin-3-yl)carbamoyl]pyrrol-1-yl]acetic acid
CID 79331238
2-[2-(piperidin-1-ylcarbamoyl)pyrrol-1-yl]acetic acid
CID 83022515

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1-methylpiperidin-4-yl)carbamoyl]pyrrol-1-yl]acetic acid?
The IUPAC name of 2-[2-[(1-methylpiperidin-4-yl)carbamoyl]pyrrol-1-yl]acetic acid (CID 79324781) is 2-[2-[(1-methylpiperidin-4-yl)carbamoyl]pyrrol-1-yl]acetic acid.
What is the SMILES notation for 2-[2-[(1-methylpiperidin-4-yl)carbamoyl]pyrrol-1-yl]acetic acid?
The canonical SMILES for 2-[2-[(1-methylpiperidin-4-yl)carbamoyl]pyrrol-1-yl]acetic acid is CN1CCC(NC(=O)c2cccn2CC(=O)O)CC1.
What is the InChIKey of 2-[2-[(1-methylpiperidin-4-yl)carbamoyl]pyrrol-1-yl]acetic acid?
The InChIKey is WQLFOJCRSWJTSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3/c1-15-7-4-10(5-8-15)14-13(19)11-3-2-6-16(11)9-12(17)18/h2-3,6,10H,4-5,7-9H2,1H3,(H,14,19)(H,17,18).
What are the key properties of 2-[2-[(1-methylpiperidin-4-yl)carbamoyl]pyrrol-1-yl]acetic acid?
2-[2-[(1-methylpiperidin-4-yl)carbamoyl]pyrrol-1-yl]acetic acid has a molecular weight of 265.31 g/mol, XLogP of 0.40, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(1-methylpiperidin-4-yl)carbamoyl]pyrrol-1-yl]acetic acid is sourced from PubChem (CID 79324781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).