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

C15H17NO3 — CID 744955

IUPACmethyl 5-methyl-2-oxo-1-(2-phenylethyl)-3H-pyrrole-4-carboxylate
SMILESCOC(=O)C1=C(C)N(CCc2ccccc2)C(=O)C1
InChIInChI=1S/C15H17NO3/c1-11-13(15(18)19-2)10-14(17)16(11)9-8-12-6-4-3-5-7-12/h3-7H,8-10H2,1-2H3
InChIKeyIRDWRBVQUOPRJU-UHFFFAOYSA-N
MW259.31 g/mol
LogP1.91
Rot. Bonds4

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

methyl 5-methyl-2-oxo-1-(2-phenylethyl)-3H-pyrrole-4-carboxylate (PubChem CID 744955) has the molecular formula C15H17NO3 and a molecular weight of 259.31 g/mol. Its IUPAC name is methyl 5-methyl-2-oxo-1-(2-phenylethyl)-3H-pyrrole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-methyl-2-oxo-1-(2-phenylethyl)-3H-pyrrole-4-carboxylate
PubChem CID744955
Molecular FormulaC15H17NO3
Molecular Weight259.31 g/mol
Exact Mass259.12
IUPAC Namemethyl 5-methyl-2-oxo-1-(2-phenylethyl)-3H-pyrrole-4-carboxylate
SMILESCOC(=O)C1=C(C)N(CCc2ccccc2)C(=O)C1
InChIInChI=1S/C15H17NO3/c1-11-13(15(18)19-2)10-14(17)16(11)9-8-12-6-4-3-5-7-12/h3-7H,8-10H2,1-2H3
InChIKeyIRDWRBVQUOPRJU-UHFFFAOYSA-N
XLogP1.91
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 51.91
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-(2-phenylethyl)-3H-pyrrole-4-carboxylate?
The IUPAC name of methyl 5-methyl-2-oxo-1-(2-phenylethyl)-3H-pyrrole-4-carboxylate (CID 744955) is methyl 5-methyl-2-oxo-1-(2-phenylethyl)-3H-pyrrole-4-carboxylate.
What is the SMILES notation for methyl 5-methyl-2-oxo-1-(2-phenylethyl)-3H-pyrrole-4-carboxylate?
The canonical SMILES for methyl 5-methyl-2-oxo-1-(2-phenylethyl)-3H-pyrrole-4-carboxylate is COC(=O)C1=C(C)N(CCc2ccccc2)C(=O)C1.
What is the InChIKey of methyl 5-methyl-2-oxo-1-(2-phenylethyl)-3H-pyrrole-4-carboxylate?
The InChIKey is IRDWRBVQUOPRJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3/c1-11-13(15(18)19-2)10-14(17)16(11)9-8-12-6-4-3-5-7-12/h3-7H,8-10H2,1-2H3.
What are the key properties of methyl 5-methyl-2-oxo-1-(2-phenylethyl)-3H-pyrrole-4-carboxylate?
methyl 5-methyl-2-oxo-1-(2-phenylethyl)-3H-pyrrole-4-carboxylate has a molecular weight of 259.31 g/mol, XLogP of 1.91, 4 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-(2-phenylethyl)-3H-pyrrole-4-carboxylate is sourced from PubChem (CID 744955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).