methyl (2E)-2-[(2-oxopyrrolidin-1-yl)methylidene]butanoate

C10H15NO3 — CID 122230502

IUPACmethyl (2E)-2-[(2-oxopyrrolidin-1-yl)methylidene]butanoate
SMILESCC/C(=C\N1CCCC1=O)C(=O)OC
InChIInChI=1S/C10H15NO3/c1-3-8(10(13)14-2)7-11-6-4-5-9(11)12/h7H,3-6H2,1-2H3/b8-7+
InChIKeyAXBSNURXOCPIAB-BQYQJAHWSA-N
MW197.23 g/mol
LogP1.08
Rot. Bonds3

About methyl (2E)-2-[(2-oxopyrrolidin-1-yl)methylidene]butanoate

methyl (2E)-2-[(2-oxopyrrolidin-1-yl)methylidene]butanoate (PubChem CID 122230502) has the molecular formula C10H15NO3 and a molecular weight of 197.23 g/mol. Its IUPAC name is methyl (2E)-2-[(2-oxopyrrolidin-1-yl)methylidene]butanoate.

Molecular Properties

Compound Namemethyl (2E)-2-[(2-oxopyrrolidin-1-yl)methylidene]butanoate
PubChem CID122230502
Molecular FormulaC10H15NO3
Molecular Weight197.23 g/mol
Exact Mass197.11
IUPAC Namemethyl (2E)-2-[(2-oxopyrrolidin-1-yl)methylidene]butanoate
SMILESCC/C(=C\N1CCCC1=O)C(=O)OC
InChIInChI=1S/C10H15NO3/c1-3-8(10(13)14-2)7-11-6-4-5-9(11)12/h7H,3-6H2,1-2H3/b8-7+
InChIKeyAXBSNURXOCPIAB-BQYQJAHWSA-N
XLogP1.08
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.23
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-[(2-oxopyrrolidin-1-yl)methylidene]butanoate?
The IUPAC name of methyl (2E)-2-[(2-oxopyrrolidin-1-yl)methylidene]butanoate (CID 122230502) is methyl (2E)-2-[(2-oxopyrrolidin-1-yl)methylidene]butanoate.
What is the SMILES notation for methyl (2E)-2-[(2-oxopyrrolidin-1-yl)methylidene]butanoate?
The canonical SMILES for methyl (2E)-2-[(2-oxopyrrolidin-1-yl)methylidene]butanoate is CC/C(=C\N1CCCC1=O)C(=O)OC.
What is the InChIKey of methyl (2E)-2-[(2-oxopyrrolidin-1-yl)methylidene]butanoate?
The InChIKey is AXBSNURXOCPIAB-BQYQJAHWSA-N. The full InChI is InChI=1S/C10H15NO3/c1-3-8(10(13)14-2)7-11-6-4-5-9(11)12/h7H,3-6H2,1-2H3/b8-7+.
What are the key properties of methyl (2E)-2-[(2-oxopyrrolidin-1-yl)methylidene]butanoate?
methyl (2E)-2-[(2-oxopyrrolidin-1-yl)methylidene]butanoate has a molecular weight of 197.23 g/mol, XLogP of 1.08, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-[(2-oxopyrrolidin-1-yl)methylidene]butanoate is sourced from PubChem (CID 122230502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).