ethyl 4-(hydroxymethyl)-2-methyl-5-phenyl-1H-pyrrole-3-carboxylate

C15H17NO3 — CID 15398787

IUPACethyl 4-(hydroxymethyl)-2-methyl-5-phenyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(-c2ccccc2)c1CO
InChIInChI=1S/C15H17NO3/c1-3-19-15(18)13-10(2)16-14(12(13)9-17)11-7-5-4-6-8-11/h4-8,16-17H,3,9H2,1-2H3
InChIKeyMJIYPHGAWFKWMU-UHFFFAOYSA-N
MW259.31 g/mol
LogP2.66
Rot. Bonds4

About ethyl 4-(hydroxymethyl)-2-methyl-5-phenyl-1H-pyrrole-3-carboxylate

ethyl 4-(hydroxymethyl)-2-methyl-5-phenyl-1H-pyrrole-3-carboxylate (PubChem CID 15398787) has the molecular formula C15H17NO3 and a molecular weight of 259.31 g/mol. Its IUPAC name is ethyl 4-(hydroxymethyl)-2-methyl-5-phenyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(hydroxymethyl)-2-methyl-5-phenyl-1H-pyrrole-3-carboxylate
PubChem CID15398787
Molecular FormulaC15H17NO3
Molecular Weight259.31 g/mol
Exact Mass259.12
IUPAC Nameethyl 4-(hydroxymethyl)-2-methyl-5-phenyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(-c2ccccc2)c1CO
InChIInChI=1S/C15H17NO3/c1-3-19-15(18)13-10(2)16-14(12(13)9-17)11-7-5-4-6-8-11/h4-8,16-17H,3,9H2,1-2H3
InChIKeyMJIYPHGAWFKWMU-UHFFFAOYSA-N
XLogP2.66
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 4-acetyl-5-methyl-2-phenyl-1H-pyrrole-3-carboxylate
CID 86237031
ethyl 4-acetyloxy-2-methyl-5-phenyl-1H-pyrrole-3-carboxylate
CID 14569474
methyl 4-(hydroxymethyl)-2,5-diphenyl-1H-pyrrole-3-carboxylate
CID 132543458
ethyl 6-methyl-2-oxo-4-phenyl-1H-pyrimidine-5-carboxylate
CID 2763693
ethyl 4-methyl-2-phenyl-1H-indole-3-carboxylate
CID 138982192
ethyl 5-methyl-2-(3-methylphenyl)-4-phenyl-1H-pyrrole-3-carboxylate
CID 102491425
diethyl 5-[3,5-bis(ethoxycarbonyl)-4-phenyl-1H-pyrrol-2-yl]-3-phenyl-1H-pyrrole-2,4-dicarboxylate
CID 11731481
ethyl 5-formyl-2-methyl-4-phenyl-1H-pyrrole-3-carboxylate;5-formyl-2-methyl-4-phenyl-1H-pyrrole-3-carboxylic acid
CID 161241364
ethyl 2-methyl-6-phenylbenzoate
CID 86249615
ethyl 2-amino-4-phenyl-1H-pyrrole-3-carboxylate
CID 2763622
ethyl 4-benzoyl-3,5-diphenyl-1H-pyrrole-2-carboxylate
CID 146163429
ethyl 3-methyl-1-oxo-2H-isoquinoline-4-carboxylate
CID 12677994

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(hydroxymethyl)-2-methyl-5-phenyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 4-(hydroxymethyl)-2-methyl-5-phenyl-1H-pyrrole-3-carboxylate (CID 15398787) is ethyl 4-(hydroxymethyl)-2-methyl-5-phenyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 4-(hydroxymethyl)-2-methyl-5-phenyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 4-(hydroxymethyl)-2-methyl-5-phenyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(-c2ccccc2)c1CO.
What is the InChIKey of ethyl 4-(hydroxymethyl)-2-methyl-5-phenyl-1H-pyrrole-3-carboxylate?
The InChIKey is MJIYPHGAWFKWMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3/c1-3-19-15(18)13-10(2)16-14(12(13)9-17)11-7-5-4-6-8-11/h4-8,16-17H,3,9H2,1-2H3.
What are the key properties of ethyl 4-(hydroxymethyl)-2-methyl-5-phenyl-1H-pyrrole-3-carboxylate?
ethyl 4-(hydroxymethyl)-2-methyl-5-phenyl-1H-pyrrole-3-carboxylate has a molecular weight of 259.31 g/mol, XLogP of 2.66, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(hydroxymethyl)-2-methyl-5-phenyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 15398787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).