methyl 4-(3-methylbutanoyl)-1H-pyrrole-2-carboxylate

C11H15NO3 — CID 4207476

IUPACmethyl 4-(3-methylbutanoyl)-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(C(=O)CC(C)C)c[nH]1
InChIInChI=1S/C11H15NO3/c1-7(2)4-10(13)8-5-9(12-6-8)11(14)15-3/h5-7,12H,4H2,1-3H3
InChIKeyLIFZLAYCEPRGLW-UHFFFAOYSA-N
MW209.24 g/mol
LogP2.03
Rot. Bonds4

About methyl 4-(3-methylbutanoyl)-1H-pyrrole-2-carboxylate

methyl 4-(3-methylbutanoyl)-1H-pyrrole-2-carboxylate (PubChem CID 4207476) has the molecular formula C11H15NO3 and a molecular weight of 209.24 g/mol. Its IUPAC name is methyl 4-(3-methylbutanoyl)-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-(3-methylbutanoyl)-1H-pyrrole-2-carboxylate
PubChem CID4207476
Molecular FormulaC11H15NO3
Molecular Weight209.24 g/mol
Exact Mass209.11
IUPAC Namemethyl 4-(3-methylbutanoyl)-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(C(=O)CC(C)C)c[nH]1
InChIInChI=1S/C11H15NO3/c1-7(2)4-10(13)8-5-9(12-6-8)11(14)15-3/h5-7,12H,4H2,1-3H3
InChIKeyLIFZLAYCEPRGLW-UHFFFAOYSA-N
XLogP2.03
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.24
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-methylbutanoyl)-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 4-(3-methylbutanoyl)-1H-pyrrole-2-carboxylate (CID 4207476) is methyl 4-(3-methylbutanoyl)-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-(3-methylbutanoyl)-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 4-(3-methylbutanoyl)-1H-pyrrole-2-carboxylate is COC(=O)c1cc(C(=O)CC(C)C)c[nH]1.
What is the InChIKey of methyl 4-(3-methylbutanoyl)-1H-pyrrole-2-carboxylate?
The InChIKey is LIFZLAYCEPRGLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO3/c1-7(2)4-10(13)8-5-9(12-6-8)11(14)15-3/h5-7,12H,4H2,1-3H3.
What are the key properties of methyl 4-(3-methylbutanoyl)-1H-pyrrole-2-carboxylate?
methyl 4-(3-methylbutanoyl)-1H-pyrrole-2-carboxylate has a molecular weight of 209.24 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-methylbutanoyl)-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 4207476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).