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

C10H13NO5 — CID 135451426

IUPAC5-[(E)-3-hydroxy-1-methoxy-1-oxobut-2-en-2-yl]-3,4-dihydro-2H-pyrrole-2-carboxylic acid
SMILESCOC(=O)/C(C1=NC(C(=O)O)CC1)=C(\C)O
InChIInChI=1S/C10H13NO5/c1-5(12)8(10(15)16-2)6-3-4-7(11-6)9(13)14/h7,12H,3-4H2,1-2H3,(H,13,14)/b8-5+
InChIKeyKPNOQEHJOBVQAG-VMPITWQZSA-N
MW227.22 g/mol
LogP0.68
Rot. Bonds3

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

5-[(E)-3-hydroxy-1-methoxy-1-oxobut-2-en-2-yl]-3,4-dihydro-2H-pyrrole-2-carboxylic acid (PubChem CID 135451426) has the molecular formula C10H13NO5 and a molecular weight of 227.22 g/mol. Its IUPAC name is 5-[(E)-3-hydroxy-1-methoxy-1-oxobut-2-en-2-yl]-3,4-dihydro-2H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name5-[(E)-3-hydroxy-1-methoxy-1-oxobut-2-en-2-yl]-3,4-dihydro-2H-pyrrole-2-carboxylic acid
PubChem CID135451426
Molecular FormulaC10H13NO5
Molecular Weight227.22 g/mol
Exact Mass227.08
IUPAC Name5-[(E)-3-hydroxy-1-methoxy-1-oxobut-2-en-2-yl]-3,4-dihydro-2H-pyrrole-2-carboxylic acid
SMILESCOC(=O)/C(C1=NC(C(=O)O)CC1)=C(\C)O
InChIInChI=1S/C10H13NO5/c1-5(12)8(10(15)16-2)6-3-4-7(11-6)9(13)14/h7,12H,3-4H2,1-2H3,(H,13,14)/b8-5+
InChIKeyKPNOQEHJOBVQAG-VMPITWQZSA-N
XLogP0.68
TPSA96.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.22
LogP ≤ 50.68
H-Bond Donors ≤ 52
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 5-[(E)-3-hydroxy-1-methoxy-1-oxobut-2-en-2-yl]-3,4-dihydro-2H-pyrrole-2-carboxylic acid?
The IUPAC name of 5-[(E)-3-hydroxy-1-methoxy-1-oxobut-2-en-2-yl]-3,4-dihydro-2H-pyrrole-2-carboxylic acid (CID 135451426) is 5-[(E)-3-hydroxy-1-methoxy-1-oxobut-2-en-2-yl]-3,4-dihydro-2H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 5-[(E)-3-hydroxy-1-methoxy-1-oxobut-2-en-2-yl]-3,4-dihydro-2H-pyrrole-2-carboxylic acid?
The canonical SMILES for 5-[(E)-3-hydroxy-1-methoxy-1-oxobut-2-en-2-yl]-3,4-dihydro-2H-pyrrole-2-carboxylic acid is COC(=O)/C(C1=NC(C(=O)O)CC1)=C(\C)O.
What is the InChIKey of 5-[(E)-3-hydroxy-1-methoxy-1-oxobut-2-en-2-yl]-3,4-dihydro-2H-pyrrole-2-carboxylic acid?
The InChIKey is KPNOQEHJOBVQAG-VMPITWQZSA-N. The full InChI is InChI=1S/C10H13NO5/c1-5(12)8(10(15)16-2)6-3-4-7(11-6)9(13)14/h7,12H,3-4H2,1-2H3,(H,13,14)/b8-5+.
What are the key properties of 5-[(E)-3-hydroxy-1-methoxy-1-oxobut-2-en-2-yl]-3,4-dihydro-2H-pyrrole-2-carboxylic acid?
5-[(E)-3-hydroxy-1-methoxy-1-oxobut-2-en-2-yl]-3,4-dihydro-2H-pyrrole-2-carboxylic acid has a molecular weight of 227.22 g/mol, XLogP of 0.68, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-3-hydroxy-1-methoxy-1-oxobut-2-en-2-yl]-3,4-dihydro-2H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 135451426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).