methyl 1-[2-[4-(hydroxymethyl)phenyl]-2-oxoethyl]pyrrole-2-carboxylate

C15H15NO4 — CID 67367570

IUPACmethyl 1-[2-[4-(hydroxymethyl)phenyl]-2-oxoethyl]pyrrole-2-carboxylate
SMILESCOC(=O)c1cccn1CC(=O)c1ccc(CO)cc1
InChIInChI=1S/C15H15NO4/c1-20-15(19)13-3-2-8-16(13)9-14(18)12-6-4-11(10-17)5-7-12/h2-8,17H,9-10H2,1H3
InChIKeyHOHPGSZREVUHHY-UHFFFAOYSA-N
MW273.29 g/mol
LogP1.65
Rot. Bonds5

About methyl 1-[2-[4-(hydroxymethyl)phenyl]-2-oxoethyl]pyrrole-2-carboxylate

methyl 1-[2-[4-(hydroxymethyl)phenyl]-2-oxoethyl]pyrrole-2-carboxylate (PubChem CID 67367570) has the molecular formula C15H15NO4 and a molecular weight of 273.29 g/mol. Its IUPAC name is methyl 1-[2-[4-(hydroxymethyl)phenyl]-2-oxoethyl]pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-[4-(hydroxymethyl)phenyl]-2-oxoethyl]pyrrole-2-carboxylate
PubChem CID67367570
Molecular FormulaC15H15NO4
Molecular Weight273.29 g/mol
Exact Mass273.10
IUPAC Namemethyl 1-[2-[4-(hydroxymethyl)phenyl]-2-oxoethyl]pyrrole-2-carboxylate
SMILESCOC(=O)c1cccn1CC(=O)c1ccc(CO)cc1
InChIInChI=1S/C15H15NO4/c1-20-15(19)13-3-2-8-16(13)9-14(18)12-6-4-11(10-17)5-7-12/h2-8,17H,9-10H2,1H3
InChIKeyHOHPGSZREVUHHY-UHFFFAOYSA-N
XLogP1.65
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-[4-(hydroxymethyl)phenyl]-2-oxoethyl]pyrrole-2-carboxylate?
The IUPAC name of methyl 1-[2-[4-(hydroxymethyl)phenyl]-2-oxoethyl]pyrrole-2-carboxylate (CID 67367570) is methyl 1-[2-[4-(hydroxymethyl)phenyl]-2-oxoethyl]pyrrole-2-carboxylate.
What is the SMILES notation for methyl 1-[2-[4-(hydroxymethyl)phenyl]-2-oxoethyl]pyrrole-2-carboxylate?
The canonical SMILES for methyl 1-[2-[4-(hydroxymethyl)phenyl]-2-oxoethyl]pyrrole-2-carboxylate is COC(=O)c1cccn1CC(=O)c1ccc(CO)cc1.
What is the InChIKey of methyl 1-[2-[4-(hydroxymethyl)phenyl]-2-oxoethyl]pyrrole-2-carboxylate?
The InChIKey is HOHPGSZREVUHHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO4/c1-20-15(19)13-3-2-8-16(13)9-14(18)12-6-4-11(10-17)5-7-12/h2-8,17H,9-10H2,1H3.
What are the key properties of methyl 1-[2-[4-(hydroxymethyl)phenyl]-2-oxoethyl]pyrrole-2-carboxylate?
methyl 1-[2-[4-(hydroxymethyl)phenyl]-2-oxoethyl]pyrrole-2-carboxylate has a molecular weight of 273.29 g/mol, XLogP of 1.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-[4-(hydroxymethyl)phenyl]-2-oxoethyl]pyrrole-2-carboxylate is sourced from PubChem (CID 67367570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).