ethyl 4-(1-acetylpyrrolidin-2-yl)-2-hydroxy-4-oxobut-2-enoate

C12H17NO5 — CID 67220770

IUPACethyl 4-(1-acetylpyrrolidin-2-yl)-2-hydroxy-4-oxobut-2-enoate
SMILESCCOC(=O)C(O)=CC(=O)C1CCCN1C(C)=O
InChIInChI=1S/C12H17NO5/c1-3-18-12(17)11(16)7-10(15)9-5-4-6-13(9)8(2)14/h7,9,16H,3-6H2,1-2H3
InChIKeyJYRFPTXONXVXTK-UHFFFAOYSA-N
MW255.27 g/mol
LogP0.57
Rot. Bonds4

About ethyl 4-(1-acetylpyrrolidin-2-yl)-2-hydroxy-4-oxobut-2-enoate

ethyl 4-(1-acetylpyrrolidin-2-yl)-2-hydroxy-4-oxobut-2-enoate (PubChem CID 67220770) has the molecular formula C12H17NO5 and a molecular weight of 255.27 g/mol. Its IUPAC name is ethyl 4-(1-acetylpyrrolidin-2-yl)-2-hydroxy-4-oxobut-2-enoate.

Molecular Properties

Compound Nameethyl 4-(1-acetylpyrrolidin-2-yl)-2-hydroxy-4-oxobut-2-enoate
PubChem CID67220770
Molecular FormulaC12H17NO5
Molecular Weight255.27 g/mol
Exact Mass255.11
IUPAC Nameethyl 4-(1-acetylpyrrolidin-2-yl)-2-hydroxy-4-oxobut-2-enoate
SMILESCCOC(=O)C(O)=CC(=O)C1CCCN1C(C)=O
InChIInChI=1S/C12H17NO5/c1-3-18-12(17)11(16)7-10(15)9-5-4-6-13(9)8(2)14/h7,9,16H,3-6H2,1-2H3
InChIKeyJYRFPTXONXVXTK-UHFFFAOYSA-N
XLogP0.57
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 50.57
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 ethyl 4-(1-acetylpyrrolidin-2-yl)-2-hydroxy-4-oxobut-2-enoate?
The IUPAC name of ethyl 4-(1-acetylpyrrolidin-2-yl)-2-hydroxy-4-oxobut-2-enoate (CID 67220770) is ethyl 4-(1-acetylpyrrolidin-2-yl)-2-hydroxy-4-oxobut-2-enoate.
What is the SMILES notation for ethyl 4-(1-acetylpyrrolidin-2-yl)-2-hydroxy-4-oxobut-2-enoate?
The canonical SMILES for ethyl 4-(1-acetylpyrrolidin-2-yl)-2-hydroxy-4-oxobut-2-enoate is CCOC(=O)C(O)=CC(=O)C1CCCN1C(C)=O.
What is the InChIKey of ethyl 4-(1-acetylpyrrolidin-2-yl)-2-hydroxy-4-oxobut-2-enoate?
The InChIKey is JYRFPTXONXVXTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO5/c1-3-18-12(17)11(16)7-10(15)9-5-4-6-13(9)8(2)14/h7,9,16H,3-6H2,1-2H3.
What are the key properties of ethyl 4-(1-acetylpyrrolidin-2-yl)-2-hydroxy-4-oxobut-2-enoate?
ethyl 4-(1-acetylpyrrolidin-2-yl)-2-hydroxy-4-oxobut-2-enoate has a molecular weight of 255.27 g/mol, XLogP of 0.57, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(1-acetylpyrrolidin-2-yl)-2-hydroxy-4-oxobut-2-enoate is sourced from PubChem (CID 67220770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).