2-[2-(piperidin-1-ylcarbamoyl)pyrrol-1-yl]acetic acid

C12H17N3O3 — CID 83022515

IUPAC2-[2-(piperidin-1-ylcarbamoyl)pyrrol-1-yl]acetic acid
SMILESO=C(O)Cn1cccc1C(=O)NN1CCCCC1
InChIInChI=1S/C12H17N3O3/c16-11(17)9-14-6-4-5-10(14)12(18)13-15-7-2-1-3-8-15/h4-6H,1-3,7-9H2,(H,13,18)(H,16,17)
InChIKeyROJBGDCDKALLBK-UHFFFAOYSA-N
MW251.29 g/mol
LogP0.70
Rot. Bonds4

About 2-[2-(piperidin-1-ylcarbamoyl)pyrrol-1-yl]acetic acid

2-[2-(piperidin-1-ylcarbamoyl)pyrrol-1-yl]acetic acid (PubChem CID 83022515) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is 2-[2-(piperidin-1-ylcarbamoyl)pyrrol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(piperidin-1-ylcarbamoyl)pyrrol-1-yl]acetic acid
PubChem CID83022515
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name2-[2-(piperidin-1-ylcarbamoyl)pyrrol-1-yl]acetic acid
SMILESO=C(O)Cn1cccc1C(=O)NN1CCCCC1
InChIInChI=1S/C12H17N3O3/c16-11(17)9-14-6-4-5-10(14)12(18)13-15-7-2-1-3-8-15/h4-6H,1-3,7-9H2,(H,13,18)(H,16,17)
InChIKeyROJBGDCDKALLBK-UHFFFAOYSA-N
XLogP0.70
TPSA74.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(piperidin-1-ylcarbamoyl)pyrrol-1-yl]acetic acid?
The IUPAC name of 2-[2-(piperidin-1-ylcarbamoyl)pyrrol-1-yl]acetic acid (CID 83022515) is 2-[2-(piperidin-1-ylcarbamoyl)pyrrol-1-yl]acetic acid.
What is the SMILES notation for 2-[2-(piperidin-1-ylcarbamoyl)pyrrol-1-yl]acetic acid?
The canonical SMILES for 2-[2-(piperidin-1-ylcarbamoyl)pyrrol-1-yl]acetic acid is O=C(O)Cn1cccc1C(=O)NN1CCCCC1.
What is the InChIKey of 2-[2-(piperidin-1-ylcarbamoyl)pyrrol-1-yl]acetic acid?
The InChIKey is ROJBGDCDKALLBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c16-11(17)9-14-6-4-5-10(14)12(18)13-15-7-2-1-3-8-15/h4-6H,1-3,7-9H2,(H,13,18)(H,16,17).
What are the key properties of 2-[2-(piperidin-1-ylcarbamoyl)pyrrol-1-yl]acetic acid?
2-[2-(piperidin-1-ylcarbamoyl)pyrrol-1-yl]acetic acid has a molecular weight of 251.29 g/mol, XLogP of 0.70, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(piperidin-1-ylcarbamoyl)pyrrol-1-yl]acetic acid is sourced from PubChem (CID 83022515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).