ethyl 1-benzyl-4-[2-(hydroxymethyl)pyrrol-1-yl]-5-oxo-2H-pyrrole-3-carboxylate

C19H20N2O4 — CID 59806923

IUPACethyl 1-benzyl-4-[2-(hydroxymethyl)pyrrol-1-yl]-5-oxo-2H-pyrrole-3-carboxylate
SMILESCCOC(=O)C1=C(n2cccc2CO)C(=O)N(Cc2ccccc2)C1
InChIInChI=1S/C19H20N2O4/c1-2-25-19(24)16-12-20(11-14-7-4-3-5-8-14)18(23)17(16)21-10-6-9-15(21)13-22/h3-10,22H,2,11-13H2,1H3
InChIKeyIZYWBSVCKWPPAU-UHFFFAOYSA-N
MW340.38 g/mol
LogP1.80
Rot. Bonds6

About ethyl 1-benzyl-4-[2-(hydroxymethyl)pyrrol-1-yl]-5-oxo-2H-pyrrole-3-carboxylate

ethyl 1-benzyl-4-[2-(hydroxymethyl)pyrrol-1-yl]-5-oxo-2H-pyrrole-3-carboxylate (PubChem CID 59806923) has the molecular formula C19H20N2O4 and a molecular weight of 340.38 g/mol. Its IUPAC name is ethyl 1-benzyl-4-[2-(hydroxymethyl)pyrrol-1-yl]-5-oxo-2H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-benzyl-4-[2-(hydroxymethyl)pyrrol-1-yl]-5-oxo-2H-pyrrole-3-carboxylate
PubChem CID59806923
Molecular FormulaC19H20N2O4
Molecular Weight340.38 g/mol
Exact Mass340.14
IUPAC Nameethyl 1-benzyl-4-[2-(hydroxymethyl)pyrrol-1-yl]-5-oxo-2H-pyrrole-3-carboxylate
SMILESCCOC(=O)C1=C(n2cccc2CO)C(=O)N(Cc2ccccc2)C1
InChIInChI=1S/C19H20N2O4/c1-2-25-19(24)16-12-20(11-14-7-4-3-5-8-14)18(23)17(16)21-10-6-9-15(21)13-22/h3-10,22H,2,11-13H2,1H3
InChIKeyIZYWBSVCKWPPAU-UHFFFAOYSA-N
XLogP1.80
TPSA71.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-benzyl-4-[2-(hydroxymethyl)pyrrol-1-yl]-5-oxo-2H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 1-benzyl-4-[2-(hydroxymethyl)pyrrol-1-yl]-5-oxo-2H-pyrrole-3-carboxylate (CID 59806923) is ethyl 1-benzyl-4-[2-(hydroxymethyl)pyrrol-1-yl]-5-oxo-2H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 1-benzyl-4-[2-(hydroxymethyl)pyrrol-1-yl]-5-oxo-2H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 1-benzyl-4-[2-(hydroxymethyl)pyrrol-1-yl]-5-oxo-2H-pyrrole-3-carboxylate is CCOC(=O)C1=C(n2cccc2CO)C(=O)N(Cc2ccccc2)C1.
What is the InChIKey of ethyl 1-benzyl-4-[2-(hydroxymethyl)pyrrol-1-yl]-5-oxo-2H-pyrrole-3-carboxylate?
The InChIKey is IZYWBSVCKWPPAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O4/c1-2-25-19(24)16-12-20(11-14-7-4-3-5-8-14)18(23)17(16)21-10-6-9-15(21)13-22/h3-10,22H,2,11-13H2,1H3.
What are the key properties of ethyl 1-benzyl-4-[2-(hydroxymethyl)pyrrol-1-yl]-5-oxo-2H-pyrrole-3-carboxylate?
ethyl 1-benzyl-4-[2-(hydroxymethyl)pyrrol-1-yl]-5-oxo-2H-pyrrole-3-carboxylate has a molecular weight of 340.38 g/mol, XLogP of 1.80, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-benzyl-4-[2-(hydroxymethyl)pyrrol-1-yl]-5-oxo-2H-pyrrole-3-carboxylate is sourced from PubChem (CID 59806923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).