methyl 4-[2-formyl-5-(methoxymethyl)pyrrol-1-yl]butanoate

C12H17NO4 — CID 10911621

IUPACmethyl 4-[2-formyl-5-(methoxymethyl)pyrrol-1-yl]butanoate
SMILESCOCc1ccc(C=O)n1CCCC(=O)OC
InChIInChI=1S/C12H17NO4/c1-16-9-11-6-5-10(8-14)13(11)7-3-4-12(15)17-2/h5-6,8H,3-4,7,9H2,1-2H3
InChIKeyXLRBRYWTMDPGLK-UHFFFAOYSA-N
MW239.27 g/mol
LogP1.40
Rot. Bonds7

About methyl 4-[2-formyl-5-(methoxymethyl)pyrrol-1-yl]butanoate

methyl 4-[2-formyl-5-(methoxymethyl)pyrrol-1-yl]butanoate (PubChem CID 10911621) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is methyl 4-[2-formyl-5-(methoxymethyl)pyrrol-1-yl]butanoate.

Molecular Properties

Compound Namemethyl 4-[2-formyl-5-(methoxymethyl)pyrrol-1-yl]butanoate
PubChem CID10911621
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Namemethyl 4-[2-formyl-5-(methoxymethyl)pyrrol-1-yl]butanoate
SMILESCOCc1ccc(C=O)n1CCCC(=O)OC
InChIInChI=1S/C12H17NO4/c1-16-9-11-6-5-10(8-14)13(11)7-3-4-12(15)17-2/h5-6,8H,3-4,7,9H2,1-2H3
InChIKeyXLRBRYWTMDPGLK-UHFFFAOYSA-N
XLogP1.40
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 51.40
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 4-[2-formyl-5-(methoxymethyl)pyrrol-1-yl]butanoate?
The IUPAC name of methyl 4-[2-formyl-5-(methoxymethyl)pyrrol-1-yl]butanoate (CID 10911621) is methyl 4-[2-formyl-5-(methoxymethyl)pyrrol-1-yl]butanoate.
What is the SMILES notation for methyl 4-[2-formyl-5-(methoxymethyl)pyrrol-1-yl]butanoate?
The canonical SMILES for methyl 4-[2-formyl-5-(methoxymethyl)pyrrol-1-yl]butanoate is COCc1ccc(C=O)n1CCCC(=O)OC.
What is the InChIKey of methyl 4-[2-formyl-5-(methoxymethyl)pyrrol-1-yl]butanoate?
The InChIKey is XLRBRYWTMDPGLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4/c1-16-9-11-6-5-10(8-14)13(11)7-3-4-12(15)17-2/h5-6,8H,3-4,7,9H2,1-2H3.
What are the key properties of methyl 4-[2-formyl-5-(methoxymethyl)pyrrol-1-yl]butanoate?
methyl 4-[2-formyl-5-(methoxymethyl)pyrrol-1-yl]butanoate has a molecular weight of 239.27 g/mol, XLogP of 1.40, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-formyl-5-(methoxymethyl)pyrrol-1-yl]butanoate is sourced from PubChem (CID 10911621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).