methyl 2-[2-formyl-5-(methoxymethyl)pyrrol-1-yl]propanoate

C11H15NO4 — CID 71476193

IUPACmethyl 2-[2-formyl-5-(methoxymethyl)pyrrol-1-yl]propanoate
SMILESCOCc1ccc(C=O)n1C(C)C(=O)OC
InChIInChI=1S/C11H15NO4/c1-8(11(14)16-3)12-9(6-13)4-5-10(12)7-15-2/h4-6,8H,7H2,1-3H3
InChIKeyKTCGWAKQZYUTDD-UHFFFAOYSA-N
MW225.24 g/mol
LogP1.18
Rot. Bonds5

About methyl 2-[2-formyl-5-(methoxymethyl)pyrrol-1-yl]propanoate

methyl 2-[2-formyl-5-(methoxymethyl)pyrrol-1-yl]propanoate (PubChem CID 71476193) has the molecular formula C11H15NO4 and a molecular weight of 225.24 g/mol. Its IUPAC name is methyl 2-[2-formyl-5-(methoxymethyl)pyrrol-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 2-[2-formyl-5-(methoxymethyl)pyrrol-1-yl]propanoate
PubChem CID71476193
Molecular FormulaC11H15NO4
Molecular Weight225.24 g/mol
Exact Mass225.10
IUPAC Namemethyl 2-[2-formyl-5-(methoxymethyl)pyrrol-1-yl]propanoate
SMILESCOCc1ccc(C=O)n1C(C)C(=O)OC
InChIInChI=1S/C11H15NO4/c1-8(11(14)16-3)12-9(6-13)4-5-10(12)7-15-2/h4-6,8H,7H2,1-3H3
InChIKeyKTCGWAKQZYUTDD-UHFFFAOYSA-N
XLogP1.18
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.24
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-formyl-5-(methoxymethyl)pyrrol-1-yl]propanoate?
The IUPAC name of methyl 2-[2-formyl-5-(methoxymethyl)pyrrol-1-yl]propanoate (CID 71476193) is methyl 2-[2-formyl-5-(methoxymethyl)pyrrol-1-yl]propanoate.
What is the SMILES notation for methyl 2-[2-formyl-5-(methoxymethyl)pyrrol-1-yl]propanoate?
The canonical SMILES for methyl 2-[2-formyl-5-(methoxymethyl)pyrrol-1-yl]propanoate is COCc1ccc(C=O)n1C(C)C(=O)OC.
What is the InChIKey of methyl 2-[2-formyl-5-(methoxymethyl)pyrrol-1-yl]propanoate?
The InChIKey is KTCGWAKQZYUTDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO4/c1-8(11(14)16-3)12-9(6-13)4-5-10(12)7-15-2/h4-6,8H,7H2,1-3H3.
What are the key properties of methyl 2-[2-formyl-5-(methoxymethyl)pyrrol-1-yl]propanoate?
methyl 2-[2-formyl-5-(methoxymethyl)pyrrol-1-yl]propanoate has a molecular weight of 225.24 g/mol, XLogP of 1.18, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-formyl-5-(methoxymethyl)pyrrol-1-yl]propanoate is sourced from PubChem (CID 71476193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).