ethyl 3-oxo-2-[2-(oxomethylidene)pyrrolidin-3-yl]propanoate

C10H13NO4 — CID 88649350

IUPACethyl 3-oxo-2-[2-(oxomethylidene)pyrrolidin-3-yl]propanoate
SMILESCCOC(=O)C(C=O)C1CCNC1=C=O
InChIInChI=1S/C10H13NO4/c1-2-15-10(14)8(5-12)7-3-4-11-9(7)6-13/h5,7-8,11H,2-4H2,1H3
InChIKeyFPYFBCBYGNFSJK-UHFFFAOYSA-N
MW211.22 g/mol
LogP-0.31
Rot. Bonds4

About ethyl 3-oxo-2-[2-(oxomethylidene)pyrrolidin-3-yl]propanoate

ethyl 3-oxo-2-[2-(oxomethylidene)pyrrolidin-3-yl]propanoate (PubChem CID 88649350) has the molecular formula C10H13NO4 and a molecular weight of 211.22 g/mol. Its IUPAC name is ethyl 3-oxo-2-[2-(oxomethylidene)pyrrolidin-3-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-oxo-2-[2-(oxomethylidene)pyrrolidin-3-yl]propanoate
PubChem CID88649350
Molecular FormulaC10H13NO4
Molecular Weight211.22 g/mol
Exact Mass211.08
IUPAC Nameethyl 3-oxo-2-[2-(oxomethylidene)pyrrolidin-3-yl]propanoate
SMILESCCOC(=O)C(C=O)C1CCNC1=C=O
InChIInChI=1S/C10H13NO4/c1-2-15-10(14)8(5-12)7-3-4-11-9(7)6-13/h5,7-8,11H,2-4H2,1H3
InChIKeyFPYFBCBYGNFSJK-UHFFFAOYSA-N
XLogP-0.31
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 5-0.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'ketene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-oxo-2-[2-(oxomethylidene)pyrrolidin-3-yl]propanoate?
The IUPAC name of ethyl 3-oxo-2-[2-(oxomethylidene)pyrrolidin-3-yl]propanoate (CID 88649350) is ethyl 3-oxo-2-[2-(oxomethylidene)pyrrolidin-3-yl]propanoate.
What is the SMILES notation for ethyl 3-oxo-2-[2-(oxomethylidene)pyrrolidin-3-yl]propanoate?
The canonical SMILES for ethyl 3-oxo-2-[2-(oxomethylidene)pyrrolidin-3-yl]propanoate is CCOC(=O)C(C=O)C1CCNC1=C=O.
What is the InChIKey of ethyl 3-oxo-2-[2-(oxomethylidene)pyrrolidin-3-yl]propanoate?
The InChIKey is FPYFBCBYGNFSJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO4/c1-2-15-10(14)8(5-12)7-3-4-11-9(7)6-13/h5,7-8,11H,2-4H2,1H3.
What are the key properties of ethyl 3-oxo-2-[2-(oxomethylidene)pyrrolidin-3-yl]propanoate?
ethyl 3-oxo-2-[2-(oxomethylidene)pyrrolidin-3-yl]propanoate has a molecular weight of 211.22 g/mol, XLogP of -0.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-oxo-2-[2-(oxomethylidene)pyrrolidin-3-yl]propanoate is sourced from PubChem (CID 88649350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).