methyl 4-[(Z)-1-hydroxy-4-methoxy-3,4-dioxobut-1-enyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

C13H15NO6 — CID 2242891

IUPACmethyl 4-[(Z)-1-hydroxy-4-methoxy-3,4-dioxobut-1-enyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCOC(=O)C(=O)/C=C(\O)c1c(C)[nH]c(C(=O)OC)c1C
InChIInChI=1S/C13H15NO6/c1-6-10(7(2)14-11(6)13(18)20-4)8(15)5-9(16)12(17)19-3/h5,14-15H,1-4H3/b8-5-
InChIKeyPINAQZQIUXLABW-YVMONPNESA-N
MW281.26 g/mol
LogP1.06
Rot. Bonds4

About methyl 4-[(Z)-1-hydroxy-4-methoxy-3,4-dioxobut-1-enyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

methyl 4-[(Z)-1-hydroxy-4-methoxy-3,4-dioxobut-1-enyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 2242891) has the molecular formula C13H15NO6 and a molecular weight of 281.26 g/mol. Its IUPAC name is methyl 4-[(Z)-1-hydroxy-4-methoxy-3,4-dioxobut-1-enyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(Z)-1-hydroxy-4-methoxy-3,4-dioxobut-1-enyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID2242891
Molecular FormulaC13H15NO6
Molecular Weight281.26 g/mol
Exact Mass281.09
IUPAC Namemethyl 4-[(Z)-1-hydroxy-4-methoxy-3,4-dioxobut-1-enyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCOC(=O)C(=O)/C=C(\O)c1c(C)[nH]c(C(=O)OC)c1C
InChIInChI=1S/C13H15NO6/c1-6-10(7(2)14-11(6)13(18)20-4)8(15)5-9(16)12(17)19-3/h5,14-15H,1-4H3/b8-5-
InChIKeyPINAQZQIUXLABW-YVMONPNESA-N
XLogP1.06
TPSA105.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.26
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 4-[(Z)-1-hydroxy-4-methoxy-3,4-dioxobut-1-enyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 5-(4-methoxy-3,4-dioxobutanoyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 99110372
methyl 3,5-dimethyl-4-[2-(propan-2-ylamino)propanoyl]-1H-pyrrole-2-carboxylate
CID 42666634
2-O-(cyanomethyl) 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2660216
methyl 4-chlorosulfinyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 156895735
methyl 2,4-dimethyl-5-[(2S)-2-methylsulfonylpropanoyl]-1H-pyrrole-3-carboxylate
CID 94199261
methyl 4-[2-[ethyl(2-methylpropanoyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42674580
methyl 4-[2-[benzoyl(ethyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42672863
methyl 3,5-dimethyl-4-[2-[3-methylbutanoyl(propan-2-yl)amino]acetyl]-1H-pyrrole-2-carboxylate
CID 42671067
methyl 4-[2-[cyclopropanecarbonyl(methyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42675046
[(2R)-1-methoxy-1-oxopropan-2-yl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 9362450
methyl 5-[(E)-[(E)-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidenehydrazinylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 135549424
methyl (Z)-4-hydroxy-4-(4-hydroxyphenyl)-2-oxobut-3-enoate
CID 6917291

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(Z)-1-hydroxy-4-methoxy-3,4-dioxobut-1-enyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 4-[(Z)-1-hydroxy-4-methoxy-3,4-dioxobut-1-enyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 2242891) is methyl 4-[(Z)-1-hydroxy-4-methoxy-3,4-dioxobut-1-enyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-[(Z)-1-hydroxy-4-methoxy-3,4-dioxobut-1-enyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 4-[(Z)-1-hydroxy-4-methoxy-3,4-dioxobut-1-enyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is COC(=O)C(=O)/C=C(\O)c1c(C)[nH]c(C(=O)OC)c1C.
What is the InChIKey of methyl 4-[(Z)-1-hydroxy-4-methoxy-3,4-dioxobut-1-enyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is PINAQZQIUXLABW-YVMONPNESA-N. The full InChI is InChI=1S/C13H15NO6/c1-6-10(7(2)14-11(6)13(18)20-4)8(15)5-9(16)12(17)19-3/h5,14-15H,1-4H3/b8-5-.
What are the key properties of methyl 4-[(Z)-1-hydroxy-4-methoxy-3,4-dioxobut-1-enyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
methyl 4-[(Z)-1-hydroxy-4-methoxy-3,4-dioxobut-1-enyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 281.26 g/mol, XLogP of 1.06, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(Z)-1-hydroxy-4-methoxy-3,4-dioxobut-1-enyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 2242891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).