3-[5-acetyl-4-(carboxymethyl)-1H-pyrrol-3-yl]propanoic acid

C11H13NO5 — CID 75412003

IUPAC3-[5-acetyl-4-(carboxymethyl)-1H-pyrrol-3-yl]propanoic acid
SMILESCC(=O)c1[nH]cc(CCC(=O)O)c1CC(=O)O
InChIInChI=1S/C11H13NO5/c1-6(13)11-8(4-10(16)17)7(5-12-11)2-3-9(14)15/h5,12H,2-4H2,1H3,(H,14,15)(H,16,17)
InChIKeyPFTVGDRYNNORCU-UHFFFAOYSA-N
MW239.23 g/mol
LogP0.86
Rot. Bonds6

About 3-[5-acetyl-4-(carboxymethyl)-1H-pyrrol-3-yl]propanoic acid

3-[5-acetyl-4-(carboxymethyl)-1H-pyrrol-3-yl]propanoic acid (PubChem CID 75412003) has the molecular formula C11H13NO5 and a molecular weight of 239.23 g/mol. Its IUPAC name is 3-[5-acetyl-4-(carboxymethyl)-1H-pyrrol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-acetyl-4-(carboxymethyl)-1H-pyrrol-3-yl]propanoic acid
PubChem CID75412003
Molecular FormulaC11H13NO5
Molecular Weight239.23 g/mol
Exact Mass239.08
IUPAC Name3-[5-acetyl-4-(carboxymethyl)-1H-pyrrol-3-yl]propanoic acid
SMILESCC(=O)c1[nH]cc(CCC(=O)O)c1CC(=O)O
InChIInChI=1S/C11H13NO5/c1-6(13)11-8(4-10(16)17)7(5-12-11)2-3-9(14)15/h5,12H,2-4H2,1H3,(H,14,15)(H,16,17)
InChIKeyPFTVGDRYNNORCU-UHFFFAOYSA-N
XLogP0.86
TPSA107.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.23
LogP ≤ 50.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[5-acetyl-4-(carboxymethyl)-1H-pyrrol-3-yl]propanoic acid?
The IUPAC name of 3-[5-acetyl-4-(carboxymethyl)-1H-pyrrol-3-yl]propanoic acid (CID 75412003) is 3-[5-acetyl-4-(carboxymethyl)-1H-pyrrol-3-yl]propanoic acid.
What is the SMILES notation for 3-[5-acetyl-4-(carboxymethyl)-1H-pyrrol-3-yl]propanoic acid?
The canonical SMILES for 3-[5-acetyl-4-(carboxymethyl)-1H-pyrrol-3-yl]propanoic acid is CC(=O)c1[nH]cc(CCC(=O)O)c1CC(=O)O.
What is the InChIKey of 3-[5-acetyl-4-(carboxymethyl)-1H-pyrrol-3-yl]propanoic acid?
The InChIKey is PFTVGDRYNNORCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO5/c1-6(13)11-8(4-10(16)17)7(5-12-11)2-3-9(14)15/h5,12H,2-4H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 3-[5-acetyl-4-(carboxymethyl)-1H-pyrrol-3-yl]propanoic acid?
3-[5-acetyl-4-(carboxymethyl)-1H-pyrrol-3-yl]propanoic acid has a molecular weight of 239.23 g/mol, XLogP of 0.86, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-acetyl-4-(carboxymethyl)-1H-pyrrol-3-yl]propanoic acid is sourced from PubChem (CID 75412003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).