Ethyl 1-benzyl-3-hydroxy-2(5H)-oxopyrrole-4-carboxylate

C14H15NO4 — CID 54677973

IUPACethyl 1-benzyl-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate
SMILESCCOC(=O)C1=C(C(=O)N(C1)CC2=CC=CC=C2)O
InChIInChI=1S/C14H15NO4/c1-2-19-14(18)11-9-15(13(17)12(11)16)8-10-6-4-3-5-7-10/h3-7,16H,2,8-9H2,1H3
InChIKeyIGYRPDIWSYGHMY-UHFFFAOYSA-N
MW261.27 g/mol
LogP1.70
Rot. Bonds5

About Ethyl 1-benzyl-3-hydroxy-2(5H)-oxopyrrole-4-carboxylate

Ethyl 1-benzyl-3-hydroxy-2(5H)-oxopyrrole-4-carboxylate (PubChem CID 54677973) has the molecular formula C14H15NO4 and a molecular weight of 261.27 g/mol. Its IUPAC name is ethyl 1-benzyl-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate.

Molecular Properties

Compound NameEthyl 1-benzyl-3-hydroxy-2(5H)-oxopyrrole-4-carboxylate
PubChem CID54677973
Molecular FormulaC14H15NO4
Molecular Weight261.27 g/mol
Exact Mass261.10
IUPAC Nameethyl 1-benzyl-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate
SMILESCCOC(=O)C1=C(C(=O)N(C1)CC2=CC=CC=C2)O
InChIInChI=1S/C14H15NO4/c1-2-19-14(18)11-9-15(13(17)12(11)16)8-10-6-4-3-5-7-10/h3-7,16H,2,8-9H2,1H3
InChIKeyIGYRPDIWSYGHMY-UHFFFAOYSA-N
XLogP1.70
TPSA66.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity396

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.27
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-benzyl-5-methoxy-3,4-dimethyl-1,5-dihydro-2H-pyrrol-2-one
CID 11481653
Ethyl 1-[4-(tert-butyl)benzyl]-5-hydroxy-6-oxo-1,2,3,6-tetrahydro-4-pyridinecarboxylate
CID 54687601
ethyl 1-[(4-bromophenyl)methyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate
CID 54737677
ethyl 1-[(3,4-dichlorophenyl)methyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate
CID 54737683
ethyl 4-hydroxy-5-oxo-1-[(1R)-1-phenylethyl]-2H-pyrrole-3-carboxylate
CID 54737685
ethyl 1-[(4-chlorophenyl)methyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate
CID 54737686
Methyl 1-benzyl-4-hydroxy-5-oxo-2,5-dihydro-1H-pyrrole-3-carboxylate
CID 54732347
ethyl 4-hydroxy-5-oxo-1-[(1S)-1-phenylethyl]-2H-pyrrole-3-carboxylate
CID 54737680
propyl 1-benzyl-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate
CID 54737681
ethyl 4-hydroxy-1-(naphthalen-1-ylmethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 54737682
ethyl 1-[(2-chlorophenyl)methyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate
CID 54737684
Ethyl 4-hydroxy-5-oxo-1-(2-phenylethyl)-2,5-dihydro-1H-pyrrole-3-carboxylate
CID 54737687

Frequently Asked Questions

What is the IUPAC name of Ethyl 1-benzyl-3-hydroxy-2(5H)-oxopyrrole-4-carboxylate?
The IUPAC name of Ethyl 1-benzyl-3-hydroxy-2(5H)-oxopyrrole-4-carboxylate (CID 54677973) is ethyl 1-benzyl-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate.
What is the SMILES notation for Ethyl 1-benzyl-3-hydroxy-2(5H)-oxopyrrole-4-carboxylate?
The canonical SMILES for Ethyl 1-benzyl-3-hydroxy-2(5H)-oxopyrrole-4-carboxylate is CCOC(=O)C1=C(C(=O)N(C1)CC2=CC=CC=C2)O.
What is the InChIKey of Ethyl 1-benzyl-3-hydroxy-2(5H)-oxopyrrole-4-carboxylate?
The InChIKey is IGYRPDIWSYGHMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO4/c1-2-19-14(18)11-9-15(13(17)12(11)16)8-10-6-4-3-5-7-10/h3-7,16H,2,8-9H2,1H3.
What are the key properties of Ethyl 1-benzyl-3-hydroxy-2(5H)-oxopyrrole-4-carboxylate?
Ethyl 1-benzyl-3-hydroxy-2(5H)-oxopyrrole-4-carboxylate has a molecular weight of 261.27 g/mol, XLogP of 1.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for Ethyl 1-benzyl-3-hydroxy-2(5H)-oxopyrrole-4-carboxylate is sourced from PubChem (CID 54677973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).