methyl 4-(2-ethylbutanoyl)-1H-pyrrole-2-carboxylate

C12H17NO3 — CID 1489179

IUPACmethyl 4-(2-ethylbutanoyl)-1H-pyrrole-2-carboxylate
SMILESCCC(CC)C(=O)c1c[nH]c(C(=O)OC)c1
InChIInChI=1S/C12H17NO3/c1-4-8(5-2)11(14)9-6-10(13-7-9)12(15)16-3/h6-8,13H,4-5H2,1-3H3
InChIKeyOEWHHJMDKQNSNB-UHFFFAOYSA-N
MW223.27 g/mol
LogP2.42
Rot. Bonds5

About methyl 4-(2-ethylbutanoyl)-1H-pyrrole-2-carboxylate

methyl 4-(2-ethylbutanoyl)-1H-pyrrole-2-carboxylate (PubChem CID 1489179) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is methyl 4-(2-ethylbutanoyl)-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2-ethylbutanoyl)-1H-pyrrole-2-carboxylate
PubChem CID1489179
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Namemethyl 4-(2-ethylbutanoyl)-1H-pyrrole-2-carboxylate
SMILESCCC(CC)C(=O)c1c[nH]c(C(=O)OC)c1
InChIInChI=1S/C12H17NO3/c1-4-8(5-2)11(14)9-6-10(13-7-9)12(15)16-3/h6-8,13H,4-5H2,1-3H3
InChIKeyOEWHHJMDKQNSNB-UHFFFAOYSA-N
XLogP2.42
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-ethylbutanoyl)-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 4-(2-ethylbutanoyl)-1H-pyrrole-2-carboxylate (CID 1489179) is methyl 4-(2-ethylbutanoyl)-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-(2-ethylbutanoyl)-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 4-(2-ethylbutanoyl)-1H-pyrrole-2-carboxylate is CCC(CC)C(=O)c1c[nH]c(C(=O)OC)c1.
What is the InChIKey of methyl 4-(2-ethylbutanoyl)-1H-pyrrole-2-carboxylate?
The InChIKey is OEWHHJMDKQNSNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3/c1-4-8(5-2)11(14)9-6-10(13-7-9)12(15)16-3/h6-8,13H,4-5H2,1-3H3.
What are the key properties of methyl 4-(2-ethylbutanoyl)-1H-pyrrole-2-carboxylate?
methyl 4-(2-ethylbutanoyl)-1H-pyrrole-2-carboxylate has a molecular weight of 223.27 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-ethylbutanoyl)-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 1489179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).