methyl 5-[(E)-3-hydroxy-1-methoxy-1-oxobut-2-en-2-yl]-3,4-dihydro-2H-pyrrole-2-carboxylate

C11H15NO5 — CID 135449048

IUPACmethyl 5-[(E)-3-hydroxy-1-methoxy-1-oxobut-2-en-2-yl]-3,4-dihydro-2H-pyrrole-2-carboxylate
SMILESCOC(=O)/C(C1=NC(C(=O)OC)CC1)=C(\C)O
InChIInChI=1S/C11H15NO5/c1-6(13)9(11(15)17-3)7-4-5-8(12-7)10(14)16-2/h8,13H,4-5H2,1-3H3/b9-6+
InChIKeyGDKBOWGVYAMWST-RMKNXTFCSA-N
MW241.24 g/mol
LogP0.77
Rot. Bonds3

About methyl 5-[(E)-3-hydroxy-1-methoxy-1-oxobut-2-en-2-yl]-3,4-dihydro-2H-pyrrole-2-carboxylate

methyl 5-[(E)-3-hydroxy-1-methoxy-1-oxobut-2-en-2-yl]-3,4-dihydro-2H-pyrrole-2-carboxylate (PubChem CID 135449048) has the molecular formula C11H15NO5 and a molecular weight of 241.24 g/mol. Its IUPAC name is methyl 5-[(E)-3-hydroxy-1-methoxy-1-oxobut-2-en-2-yl]-3,4-dihydro-2H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(E)-3-hydroxy-1-methoxy-1-oxobut-2-en-2-yl]-3,4-dihydro-2H-pyrrole-2-carboxylate
PubChem CID135449048
Molecular FormulaC11H15NO5
Molecular Weight241.24 g/mol
Exact Mass241.10
IUPAC Namemethyl 5-[(E)-3-hydroxy-1-methoxy-1-oxobut-2-en-2-yl]-3,4-dihydro-2H-pyrrole-2-carboxylate
SMILESCOC(=O)/C(C1=NC(C(=O)OC)CC1)=C(\C)O
InChIInChI=1S/C11H15NO5/c1-6(13)9(11(15)17-3)7-4-5-8(12-7)10(14)16-2/h8,13H,4-5H2,1-3H3/b9-6+
InChIKeyGDKBOWGVYAMWST-RMKNXTFCSA-N
XLogP0.77
TPSA85.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.24
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[(E)-3-hydroxy-1-methoxy-1-oxobut-2-en-2-yl]-3,4-dihydro-2H-pyrrole-2-carboxylate?
The IUPAC name of methyl 5-[(E)-3-hydroxy-1-methoxy-1-oxobut-2-en-2-yl]-3,4-dihydro-2H-pyrrole-2-carboxylate (CID 135449048) is methyl 5-[(E)-3-hydroxy-1-methoxy-1-oxobut-2-en-2-yl]-3,4-dihydro-2H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 5-[(E)-3-hydroxy-1-methoxy-1-oxobut-2-en-2-yl]-3,4-dihydro-2H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 5-[(E)-3-hydroxy-1-methoxy-1-oxobut-2-en-2-yl]-3,4-dihydro-2H-pyrrole-2-carboxylate is COC(=O)/C(C1=NC(C(=O)OC)CC1)=C(\C)O.
What is the InChIKey of methyl 5-[(E)-3-hydroxy-1-methoxy-1-oxobut-2-en-2-yl]-3,4-dihydro-2H-pyrrole-2-carboxylate?
The InChIKey is GDKBOWGVYAMWST-RMKNXTFCSA-N. The full InChI is InChI=1S/C11H15NO5/c1-6(13)9(11(15)17-3)7-4-5-8(12-7)10(14)16-2/h8,13H,4-5H2,1-3H3/b9-6+.
What are the key properties of methyl 5-[(E)-3-hydroxy-1-methoxy-1-oxobut-2-en-2-yl]-3,4-dihydro-2H-pyrrole-2-carboxylate?
methyl 5-[(E)-3-hydroxy-1-methoxy-1-oxobut-2-en-2-yl]-3,4-dihydro-2H-pyrrole-2-carboxylate has a molecular weight of 241.24 g/mol, XLogP of 0.77, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(E)-3-hydroxy-1-methoxy-1-oxobut-2-en-2-yl]-3,4-dihydro-2H-pyrrole-2-carboxylate is sourced from PubChem (CID 135449048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).