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

C15H17NO3 — CID 923213

IUPACmethyl 5-methyl-2-oxo-1-[(1S)-1-phenylethyl]-3H-pyrrole-4-carboxylate
SMILESCOC(=O)C1=C(C)N([C@@H](C)c2ccccc2)C(=O)C1
InChIInChI=1S/C15H17NO3/c1-10(12-7-5-4-6-8-12)16-11(2)13(9-14(16)17)15(18)19-3/h4-8,10H,9H2,1-3H3/t10-/m0/s1
InChIKeyXANGKDMIEYFXDW-JTQLQIEISA-N
MW259.31 g/mol
LogP2.43
Rot. Bonds3

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

methyl 5-methyl-2-oxo-1-[(1S)-1-phenylethyl]-3H-pyrrole-4-carboxylate (PubChem CID 923213) has the molecular formula C15H17NO3 and a molecular weight of 259.31 g/mol. Its IUPAC name is methyl 5-methyl-2-oxo-1-[(1S)-1-phenylethyl]-3H-pyrrole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-methyl-2-oxo-1-[(1S)-1-phenylethyl]-3H-pyrrole-4-carboxylate
PubChem CID923213
Molecular FormulaC15H17NO3
Molecular Weight259.31 g/mol
Exact Mass259.12
IUPAC Namemethyl 5-methyl-2-oxo-1-[(1S)-1-phenylethyl]-3H-pyrrole-4-carboxylate
SMILESCOC(=O)C1=C(C)N([C@@H](C)c2ccccc2)C(=O)C1
InChIInChI=1S/C15H17NO3/c1-10(12-7-5-4-6-8-12)16-11(2)13(9-14(16)17)15(18)19-3/h4-8,10H,9H2,1-3H3/t10-/m0/s1
InChIKeyXANGKDMIEYFXDW-JTQLQIEISA-N
XLogP2.43
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 52.43
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-[(1S)-1-phenylethyl]-3H-pyrrole-4-carboxylate?
The IUPAC name of methyl 5-methyl-2-oxo-1-[(1S)-1-phenylethyl]-3H-pyrrole-4-carboxylate (CID 923213) is methyl 5-methyl-2-oxo-1-[(1S)-1-phenylethyl]-3H-pyrrole-4-carboxylate.
What is the SMILES notation for methyl 5-methyl-2-oxo-1-[(1S)-1-phenylethyl]-3H-pyrrole-4-carboxylate?
The canonical SMILES for methyl 5-methyl-2-oxo-1-[(1S)-1-phenylethyl]-3H-pyrrole-4-carboxylate is COC(=O)C1=C(C)N([C@@H](C)c2ccccc2)C(=O)C1.
What is the InChIKey of methyl 5-methyl-2-oxo-1-[(1S)-1-phenylethyl]-3H-pyrrole-4-carboxylate?
The InChIKey is XANGKDMIEYFXDW-JTQLQIEISA-N. The full InChI is InChI=1S/C15H17NO3/c1-10(12-7-5-4-6-8-12)16-11(2)13(9-14(16)17)15(18)19-3/h4-8,10H,9H2,1-3H3/t10-/m0/s1.
What are the key properties of methyl 5-methyl-2-oxo-1-[(1S)-1-phenylethyl]-3H-pyrrole-4-carboxylate?
methyl 5-methyl-2-oxo-1-[(1S)-1-phenylethyl]-3H-pyrrole-4-carboxylate has a molecular weight of 259.31 g/mol, XLogP of 2.43, 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-[(1S)-1-phenylethyl]-3H-pyrrole-4-carboxylate is sourced from PubChem (CID 923213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).