methyl 5-methyl-2-oxo-1-(4-propan-2-ylphenyl)-3H-pyrrole-4-carboxylate

C16H19NO3 — CID 723015

IUPACmethyl 5-methyl-2-oxo-1-(4-propan-2-ylphenyl)-3H-pyrrole-4-carboxylate
SMILESCOC(=O)C1=C(C)N(c2ccc(C(C)C)cc2)C(=O)C1
InChIInChI=1S/C16H19NO3/c1-10(2)12-5-7-13(8-6-12)17-11(3)14(9-15(17)18)16(19)20-4/h5-8,10H,9H2,1-4H3
InChIKeyIEMILDRDOSOFOB-UHFFFAOYSA-N
MW273.33 g/mol
LogP2.99
Rot. Bonds3

About methyl 5-methyl-2-oxo-1-(4-propan-2-ylphenyl)-3H-pyrrole-4-carboxylate

methyl 5-methyl-2-oxo-1-(4-propan-2-ylphenyl)-3H-pyrrole-4-carboxylate (PubChem CID 723015) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is methyl 5-methyl-2-oxo-1-(4-propan-2-ylphenyl)-3H-pyrrole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-methyl-2-oxo-1-(4-propan-2-ylphenyl)-3H-pyrrole-4-carboxylate
PubChem CID723015
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Namemethyl 5-methyl-2-oxo-1-(4-propan-2-ylphenyl)-3H-pyrrole-4-carboxylate
SMILESCOC(=O)C1=C(C)N(c2ccc(C(C)C)cc2)C(=O)C1
InChIInChI=1S/C16H19NO3/c1-10(2)12-5-7-13(8-6-12)17-11(3)14(9-15(17)18)16(19)20-4/h5-8,10H,9H2,1-4H3
InChIKeyIEMILDRDOSOFOB-UHFFFAOYSA-N
XLogP2.99
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 5-methyl-2-oxo-1-(4-propan-2-ylphenyl)-3H-pyrrole-4-carboxylate?
The IUPAC name of methyl 5-methyl-2-oxo-1-(4-propan-2-ylphenyl)-3H-pyrrole-4-carboxylate (CID 723015) is methyl 5-methyl-2-oxo-1-(4-propan-2-ylphenyl)-3H-pyrrole-4-carboxylate.
What is the SMILES notation for methyl 5-methyl-2-oxo-1-(4-propan-2-ylphenyl)-3H-pyrrole-4-carboxylate?
The canonical SMILES for methyl 5-methyl-2-oxo-1-(4-propan-2-ylphenyl)-3H-pyrrole-4-carboxylate is COC(=O)C1=C(C)N(c2ccc(C(C)C)cc2)C(=O)C1.
What is the InChIKey of methyl 5-methyl-2-oxo-1-(4-propan-2-ylphenyl)-3H-pyrrole-4-carboxylate?
The InChIKey is IEMILDRDOSOFOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3/c1-10(2)12-5-7-13(8-6-12)17-11(3)14(9-15(17)18)16(19)20-4/h5-8,10H,9H2,1-4H3.
What are the key properties of methyl 5-methyl-2-oxo-1-(4-propan-2-ylphenyl)-3H-pyrrole-4-carboxylate?
methyl 5-methyl-2-oxo-1-(4-propan-2-ylphenyl)-3H-pyrrole-4-carboxylate has a molecular weight of 273.33 g/mol, XLogP of 2.99, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-methyl-2-oxo-1-(4-propan-2-ylphenyl)-3H-pyrrole-4-carboxylate is sourced from PubChem (CID 723015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).