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

C11H15NO4 — CID 135460729

IUPACmethyl 5-[(E)-2-hydroxy-4-oxopent-2-en-3-yl]-3,4-dihydro-2H-pyrrole-2-carboxylate
SMILESCOC(=O)C1CCC(/C(C(C)=O)=C(/C)O)=N1
InChIInChI=1S/C11H15NO4/c1-6(13)10(7(2)14)8-4-5-9(12-8)11(15)16-3/h9,13H,4-5H2,1-3H3/b10-6-
InChIKeyCYHAVZUTCVQAOC-POHAHGRESA-N
MW225.24 g/mol
LogP1.18
Rot. Bonds3

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

methyl 5-[(E)-2-hydroxy-4-oxopent-2-en-3-yl]-3,4-dihydro-2H-pyrrole-2-carboxylate (PubChem CID 135460729) has the molecular formula C11H15NO4 and a molecular weight of 225.24 g/mol. Its IUPAC name is methyl 5-[(E)-2-hydroxy-4-oxopent-2-en-3-yl]-3,4-dihydro-2H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(E)-2-hydroxy-4-oxopent-2-en-3-yl]-3,4-dihydro-2H-pyrrole-2-carboxylate
PubChem CID135460729
Molecular FormulaC11H15NO4
Molecular Weight225.24 g/mol
Exact Mass225.10
IUPAC Namemethyl 5-[(E)-2-hydroxy-4-oxopent-2-en-3-yl]-3,4-dihydro-2H-pyrrole-2-carboxylate
SMILESCOC(=O)C1CCC(/C(C(C)=O)=C(/C)O)=N1
InChIInChI=1S/C11H15NO4/c1-6(13)10(7(2)14)8-4-5-9(12-8)11(15)16-3/h9,13H,4-5H2,1-3H3/b10-6-
InChIKeyCYHAVZUTCVQAOC-POHAHGRESA-N
XLogP1.18
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.24
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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)-2-hydroxy-4-oxopent-2-en-3-yl]-3,4-dihydro-2H-pyrrole-2-carboxylate?
The IUPAC name of methyl 5-[(E)-2-hydroxy-4-oxopent-2-en-3-yl]-3,4-dihydro-2H-pyrrole-2-carboxylate (CID 135460729) is methyl 5-[(E)-2-hydroxy-4-oxopent-2-en-3-yl]-3,4-dihydro-2H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 5-[(E)-2-hydroxy-4-oxopent-2-en-3-yl]-3,4-dihydro-2H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 5-[(E)-2-hydroxy-4-oxopent-2-en-3-yl]-3,4-dihydro-2H-pyrrole-2-carboxylate is COC(=O)C1CCC(/C(C(C)=O)=C(/C)O)=N1.
What is the InChIKey of methyl 5-[(E)-2-hydroxy-4-oxopent-2-en-3-yl]-3,4-dihydro-2H-pyrrole-2-carboxylate?
The InChIKey is CYHAVZUTCVQAOC-POHAHGRESA-N. The full InChI is InChI=1S/C11H15NO4/c1-6(13)10(7(2)14)8-4-5-9(12-8)11(15)16-3/h9,13H,4-5H2,1-3H3/b10-6-.
What are the key properties of methyl 5-[(E)-2-hydroxy-4-oxopent-2-en-3-yl]-3,4-dihydro-2H-pyrrole-2-carboxylate?
methyl 5-[(E)-2-hydroxy-4-oxopent-2-en-3-yl]-3,4-dihydro-2H-pyrrole-2-carboxylate has a molecular weight of 225.24 g/mol, XLogP of 1.18, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(E)-2-hydroxy-4-oxopent-2-en-3-yl]-3,4-dihydro-2H-pyrrole-2-carboxylate is sourced from PubChem (CID 135460729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).