methyl 4-(5-methyl-1H-pyrrol-2-yl)-4-(1H-pyrrol-2-yl)butanoate

C14H18N2O2 — CID 163665434

IUPACmethyl 4-(5-methyl-1H-pyrrol-2-yl)-4-(1H-pyrrol-2-yl)butanoate
SMILESCOC(=O)CCC(c1ccc[nH]1)c1ccc(C)[nH]1
InChIInChI=1S/C14H18N2O2/c1-10-5-7-13(16-10)11(6-8-14(17)18-2)12-4-3-9-15-12/h3-5,7,9,11,15-16H,6,8H2,1-2H3
InChIKeyIYAHSGLJPPVYOA-UHFFFAOYSA-N
MW246.31 g/mol
LogP2.74
Rot. Bonds5

About methyl 4-(5-methyl-1H-pyrrol-2-yl)-4-(1H-pyrrol-2-yl)butanoate

methyl 4-(5-methyl-1H-pyrrol-2-yl)-4-(1H-pyrrol-2-yl)butanoate (PubChem CID 163665434) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is methyl 4-(5-methyl-1H-pyrrol-2-yl)-4-(1H-pyrrol-2-yl)butanoate.

Molecular Properties

Compound Namemethyl 4-(5-methyl-1H-pyrrol-2-yl)-4-(1H-pyrrol-2-yl)butanoate
PubChem CID163665434
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Namemethyl 4-(5-methyl-1H-pyrrol-2-yl)-4-(1H-pyrrol-2-yl)butanoate
SMILESCOC(=O)CCC(c1ccc[nH]1)c1ccc(C)[nH]1
InChIInChI=1S/C14H18N2O2/c1-10-5-7-13(16-10)11(6-8-14(17)18-2)12-4-3-9-15-12/h3-5,7,9,11,15-16H,6,8H2,1-2H3
InChIKeyIYAHSGLJPPVYOA-UHFFFAOYSA-N
XLogP2.74
TPSA57.88 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(5-methyl-1H-pyrrol-2-yl)-4-(1H-pyrrol-2-yl)butanoate?
The IUPAC name of methyl 4-(5-methyl-1H-pyrrol-2-yl)-4-(1H-pyrrol-2-yl)butanoate (CID 163665434) is methyl 4-(5-methyl-1H-pyrrol-2-yl)-4-(1H-pyrrol-2-yl)butanoate.
What is the SMILES notation for methyl 4-(5-methyl-1H-pyrrol-2-yl)-4-(1H-pyrrol-2-yl)butanoate?
The canonical SMILES for methyl 4-(5-methyl-1H-pyrrol-2-yl)-4-(1H-pyrrol-2-yl)butanoate is COC(=O)CCC(c1ccc[nH]1)c1ccc(C)[nH]1.
What is the InChIKey of methyl 4-(5-methyl-1H-pyrrol-2-yl)-4-(1H-pyrrol-2-yl)butanoate?
The InChIKey is IYAHSGLJPPVYOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2/c1-10-5-7-13(16-10)11(6-8-14(17)18-2)12-4-3-9-15-12/h3-5,7,9,11,15-16H,6,8H2,1-2H3.
What are the key properties of methyl 4-(5-methyl-1H-pyrrol-2-yl)-4-(1H-pyrrol-2-yl)butanoate?
methyl 4-(5-methyl-1H-pyrrol-2-yl)-4-(1H-pyrrol-2-yl)butanoate has a molecular weight of 246.31 g/mol, XLogP of 2.74, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(5-methyl-1H-pyrrol-2-yl)-4-(1H-pyrrol-2-yl)butanoate is sourced from PubChem (CID 163665434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).