4-[2-formyl-5-(methoxymethyl)pyrrol-1-yl]butanoic acid

C11H15NO4 — CID 10059539

IUPAC4-[2-formyl-5-(methoxymethyl)pyrrol-1-yl]butanoic acid
SMILESCOCc1ccc(C=O)n1CCCC(=O)O
InChIInChI=1S/C11H15NO4/c1-16-8-10-5-4-9(7-13)12(10)6-2-3-11(14)15/h4-5,7H,2-3,6,8H2,1H3,(H,14,15)
InChIKeyRMVYYJRTYQWDRK-UHFFFAOYSA-N
MW225.24 g/mol
LogP1.31
Rot. Bonds7

About 4-[2-formyl-5-(methoxymethyl)pyrrol-1-yl]butanoic acid

4-[2-formyl-5-(methoxymethyl)pyrrol-1-yl]butanoic acid (PubChem CID 10059539) has the molecular formula C11H15NO4 and a molecular weight of 225.24 g/mol. Its IUPAC name is 4-[2-formyl-5-(methoxymethyl)pyrrol-1-yl]butanoic acid.

Molecular Properties

Compound Name4-[2-formyl-5-(methoxymethyl)pyrrol-1-yl]butanoic acid
PubChem CID10059539
Molecular FormulaC11H15NO4
Molecular Weight225.24 g/mol
Exact Mass225.10
IUPAC Name4-[2-formyl-5-(methoxymethyl)pyrrol-1-yl]butanoic acid
SMILESCOCc1ccc(C=O)n1CCCC(=O)O
InChIInChI=1S/C11H15NO4/c1-16-8-10-5-4-9(7-13)12(10)6-2-3-11(14)15/h4-5,7H,2-3,6,8H2,1H3,(H,14,15)
InChIKeyRMVYYJRTYQWDRK-UHFFFAOYSA-N
XLogP1.31
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.24
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-formyl-5-(methoxymethyl)pyrrol-1-yl]butanoic acid?
The IUPAC name of 4-[2-formyl-5-(methoxymethyl)pyrrol-1-yl]butanoic acid (CID 10059539) is 4-[2-formyl-5-(methoxymethyl)pyrrol-1-yl]butanoic acid.
What is the SMILES notation for 4-[2-formyl-5-(methoxymethyl)pyrrol-1-yl]butanoic acid?
The canonical SMILES for 4-[2-formyl-5-(methoxymethyl)pyrrol-1-yl]butanoic acid is COCc1ccc(C=O)n1CCCC(=O)O.
What is the InChIKey of 4-[2-formyl-5-(methoxymethyl)pyrrol-1-yl]butanoic acid?
The InChIKey is RMVYYJRTYQWDRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO4/c1-16-8-10-5-4-9(7-13)12(10)6-2-3-11(14)15/h4-5,7H,2-3,6,8H2,1H3,(H,14,15).
What are the key properties of 4-[2-formyl-5-(methoxymethyl)pyrrol-1-yl]butanoic acid?
4-[2-formyl-5-(methoxymethyl)pyrrol-1-yl]butanoic acid has a molecular weight of 225.24 g/mol, XLogP of 1.31, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-formyl-5-(methoxymethyl)pyrrol-1-yl]butanoic acid is sourced from PubChem (CID 10059539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).