methyl 3-(5-formyl-2-methyl-1H-pyrrol-3-yl)propanoate

C10H13NO3 — CID 14409956

IUPACmethyl 3-(5-formyl-2-methyl-1H-pyrrol-3-yl)propanoate
SMILESCOC(=O)CCc1cc(C=O)[nH]c1C
InChIInChI=1S/C10H13NO3/c1-7-8(3-4-10(13)14-2)5-9(6-12)11-7/h5-6,11H,3-4H2,1-2H3
InChIKeyUPUZPLUBGJXVCU-UHFFFAOYSA-N
MW195.22 g/mol
LogP1.24
Rot. Bonds4

About methyl 3-(5-formyl-2-methyl-1H-pyrrol-3-yl)propanoate

methyl 3-(5-formyl-2-methyl-1H-pyrrol-3-yl)propanoate (PubChem CID 14409956) has the molecular formula C10H13NO3 and a molecular weight of 195.22 g/mol. Its IUPAC name is methyl 3-(5-formyl-2-methyl-1H-pyrrol-3-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-(5-formyl-2-methyl-1H-pyrrol-3-yl)propanoate
PubChem CID14409956
Molecular FormulaC10H13NO3
Molecular Weight195.22 g/mol
Exact Mass195.09
IUPAC Namemethyl 3-(5-formyl-2-methyl-1H-pyrrol-3-yl)propanoate
SMILESCOC(=O)CCc1cc(C=O)[nH]c1C
InChIInChI=1S/C10H13NO3/c1-7-8(3-4-10(13)14-2)5-9(6-12)11-7/h5-6,11H,3-4H2,1-2H3
InChIKeyUPUZPLUBGJXVCU-UHFFFAOYSA-N
XLogP1.24
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 3-(5-formyl-2-methyl-1H-pyrrol-3-yl)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-(5-formyl-2-methyl-1H-pyrrol-3-yl)propanoate?
The IUPAC name of methyl 3-(5-formyl-2-methyl-1H-pyrrol-3-yl)propanoate (CID 14409956) is methyl 3-(5-formyl-2-methyl-1H-pyrrol-3-yl)propanoate.
What is the SMILES notation for methyl 3-(5-formyl-2-methyl-1H-pyrrol-3-yl)propanoate?
The canonical SMILES for methyl 3-(5-formyl-2-methyl-1H-pyrrol-3-yl)propanoate is COC(=O)CCc1cc(C=O)[nH]c1C.
What is the InChIKey of methyl 3-(5-formyl-2-methyl-1H-pyrrol-3-yl)propanoate?
The InChIKey is UPUZPLUBGJXVCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO3/c1-7-8(3-4-10(13)14-2)5-9(6-12)11-7/h5-6,11H,3-4H2,1-2H3.
What are the key properties of methyl 3-(5-formyl-2-methyl-1H-pyrrol-3-yl)propanoate?
methyl 3-(5-formyl-2-methyl-1H-pyrrol-3-yl)propanoate has a molecular weight of 195.22 g/mol, XLogP of 1.24, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(5-formyl-2-methyl-1H-pyrrol-3-yl)propanoate is sourced from PubChem (CID 14409956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).