3-[4-(carboxymethyl)-2-fluoro-5-formyl-1H-pyrrol-3-yl]propanoic acid

C10H10FNO5 — CID 20613620

IUPAC3-[4-(carboxymethyl)-2-fluoro-5-formyl-1H-pyrrol-3-yl]propanoic acid
SMILESO=Cc1[nH]c(F)c(CCC(=O)O)c1CC(=O)O
InChIInChI=1S/C10H10FNO5/c11-10-5(1-2-8(14)15)6(3-9(16)17)7(4-13)12-10/h4,12H,1-3H2,(H,14,15)(H,16,17)
InChIKeyKTTSQSPVJQNWQA-UHFFFAOYSA-N
MW243.19 g/mol
LogP0.61
Rot. Bonds6

About 3-[4-(carboxymethyl)-2-fluoro-5-formyl-1H-pyrrol-3-yl]propanoic acid

3-[4-(carboxymethyl)-2-fluoro-5-formyl-1H-pyrrol-3-yl]propanoic acid (PubChem CID 20613620) has the molecular formula C10H10FNO5 and a molecular weight of 243.19 g/mol. Its IUPAC name is 3-[4-(carboxymethyl)-2-fluoro-5-formyl-1H-pyrrol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-(carboxymethyl)-2-fluoro-5-formyl-1H-pyrrol-3-yl]propanoic acid
PubChem CID20613620
Molecular FormulaC10H10FNO5
Molecular Weight243.19 g/mol
Exact Mass243.05
IUPAC Name3-[4-(carboxymethyl)-2-fluoro-5-formyl-1H-pyrrol-3-yl]propanoic acid
SMILESO=Cc1[nH]c(F)c(CCC(=O)O)c1CC(=O)O
InChIInChI=1S/C10H10FNO5/c11-10-5(1-2-8(14)15)6(3-9(16)17)7(4-13)12-10/h4,12H,1-3H2,(H,14,15)(H,16,17)
InChIKeyKTTSQSPVJQNWQA-UHFFFAOYSA-N
XLogP0.61
TPSA107.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.19
LogP ≤ 50.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(carboxymethyl)-2-fluoro-5-formyl-1H-pyrrol-3-yl]propanoic acid?
The IUPAC name of 3-[4-(carboxymethyl)-2-fluoro-5-formyl-1H-pyrrol-3-yl]propanoic acid (CID 20613620) is 3-[4-(carboxymethyl)-2-fluoro-5-formyl-1H-pyrrol-3-yl]propanoic acid.
What is the SMILES notation for 3-[4-(carboxymethyl)-2-fluoro-5-formyl-1H-pyrrol-3-yl]propanoic acid?
The canonical SMILES for 3-[4-(carboxymethyl)-2-fluoro-5-formyl-1H-pyrrol-3-yl]propanoic acid is O=Cc1[nH]c(F)c(CCC(=O)O)c1CC(=O)O.
What is the InChIKey of 3-[4-(carboxymethyl)-2-fluoro-5-formyl-1H-pyrrol-3-yl]propanoic acid?
The InChIKey is KTTSQSPVJQNWQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10FNO5/c11-10-5(1-2-8(14)15)6(3-9(16)17)7(4-13)12-10/h4,12H,1-3H2,(H,14,15)(H,16,17).
What are the key properties of 3-[4-(carboxymethyl)-2-fluoro-5-formyl-1H-pyrrol-3-yl]propanoic acid?
3-[4-(carboxymethyl)-2-fluoro-5-formyl-1H-pyrrol-3-yl]propanoic acid has a molecular weight of 243.19 g/mol, XLogP of 0.61, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(carboxymethyl)-2-fluoro-5-formyl-1H-pyrrol-3-yl]propanoic acid is sourced from PubChem (CID 20613620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).