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

C19H22N2O4 — CID 91266941

IUPACethyl 1-benzyl-5-[3-(hydroxymethyl)-2,5-dihydropyrrol-1-yl]-2-oxo-3H-pyrrole-4-carboxylate
SMILESCCOC(=O)C1=C(N2CC=C(CO)C2)N(Cc2ccccc2)C(=O)C1
InChIInChI=1S/C19H22N2O4/c1-2-25-19(24)16-10-17(23)21(12-14-6-4-3-5-7-14)18(16)20-9-8-15(11-20)13-22/h3-8,22H,2,9-13H2,1H3
InChIKeyLNUVTJOZRAAUDQ-UHFFFAOYSA-N
MW342.40 g/mol
LogP1.43
Rot. Bonds6

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

ethyl 1-benzyl-5-[3-(hydroxymethyl)-2,5-dihydropyrrol-1-yl]-2-oxo-3H-pyrrole-4-carboxylate (PubChem CID 91266941) has the molecular formula C19H22N2O4 and a molecular weight of 342.40 g/mol. Its IUPAC name is ethyl 1-benzyl-5-[3-(hydroxymethyl)-2,5-dihydropyrrol-1-yl]-2-oxo-3H-pyrrole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-benzyl-5-[3-(hydroxymethyl)-2,5-dihydropyrrol-1-yl]-2-oxo-3H-pyrrole-4-carboxylate
PubChem CID91266941
Molecular FormulaC19H22N2O4
Molecular Weight342.40 g/mol
Exact Mass342.16
IUPAC Nameethyl 1-benzyl-5-[3-(hydroxymethyl)-2,5-dihydropyrrol-1-yl]-2-oxo-3H-pyrrole-4-carboxylate
SMILESCCOC(=O)C1=C(N2CC=C(CO)C2)N(Cc2ccccc2)C(=O)C1
InChIInChI=1S/C19H22N2O4/c1-2-25-19(24)16-10-17(23)21(12-14-6-4-3-5-7-14)18(16)20-9-8-15(11-20)13-22/h3-8,22H,2,9-13H2,1H3
InChIKeyLNUVTJOZRAAUDQ-UHFFFAOYSA-N
XLogP1.43
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-benzyl-5-[3-(hydroxymethyl)-2,5-dihydropyrrol-1-yl]-2-oxo-3H-pyrrole-4-carboxylate?
The IUPAC name of ethyl 1-benzyl-5-[3-(hydroxymethyl)-2,5-dihydropyrrol-1-yl]-2-oxo-3H-pyrrole-4-carboxylate (CID 91266941) is ethyl 1-benzyl-5-[3-(hydroxymethyl)-2,5-dihydropyrrol-1-yl]-2-oxo-3H-pyrrole-4-carboxylate.
What is the SMILES notation for ethyl 1-benzyl-5-[3-(hydroxymethyl)-2,5-dihydropyrrol-1-yl]-2-oxo-3H-pyrrole-4-carboxylate?
The canonical SMILES for ethyl 1-benzyl-5-[3-(hydroxymethyl)-2,5-dihydropyrrol-1-yl]-2-oxo-3H-pyrrole-4-carboxylate is CCOC(=O)C1=C(N2CC=C(CO)C2)N(Cc2ccccc2)C(=O)C1.
What is the InChIKey of ethyl 1-benzyl-5-[3-(hydroxymethyl)-2,5-dihydropyrrol-1-yl]-2-oxo-3H-pyrrole-4-carboxylate?
The InChIKey is LNUVTJOZRAAUDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O4/c1-2-25-19(24)16-10-17(23)21(12-14-6-4-3-5-7-14)18(16)20-9-8-15(11-20)13-22/h3-8,22H,2,9-13H2,1H3.
What are the key properties of ethyl 1-benzyl-5-[3-(hydroxymethyl)-2,5-dihydropyrrol-1-yl]-2-oxo-3H-pyrrole-4-carboxylate?
ethyl 1-benzyl-5-[3-(hydroxymethyl)-2,5-dihydropyrrol-1-yl]-2-oxo-3H-pyrrole-4-carboxylate has a molecular weight of 342.40 g/mol, XLogP of 1.43, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-benzyl-5-[3-(hydroxymethyl)-2,5-dihydropyrrol-1-yl]-2-oxo-3H-pyrrole-4-carboxylate is sourced from PubChem (CID 91266941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).