ethyl 2-(5-bromo-3-fluoro-2-oxo-1-pyridinyl)pentanoate;ethyl 2-(3-fluoro-2-oxo-5-prop-2-enyl-1-pyridinyl)pentanoate;4,4,5,5-tetramethyl-2-prop-2-enyl-1,3,2-dioxaborolane

C36H52BBrF2N2O8 — CID 160855737

IUPACethyl 2-(5-bromo-3-fluoro-2-oxo-1-pyridinyl)pentanoate;ethyl 2-(3-fluoro-2-oxo-5-prop-2-enyl-1-pyridinyl)pentanoate;4,4,5,5-tetramethyl-2-prop-2-enyl-1,3,2-dioxaborolane
SMILESC=CCB1OC(C)(C)C(C)(C)O1.C=CCc1cc(F)c(=O)n(C(CCC)C(=O)OCC)c1.CCCC(C(=O)OCC)n1cc(Br)cc(F)c1=O
InChIInChI=1S/C15H20FNO3.C12H15BrFNO3.C9H17BO2/c1-4-7-11-9-12(16)14(18)17(10-11)13(8-5-2)15(19)20-6-3;1-3-5-10(12(17)18-4-2)15-7-8(13)6-9(14)11(15)16;1-6-7-10-11-8(2,3)9(4,5)12-10/h4,9-10,13H,1,5-8H2,2-3H3;6-7,10H,3-5H2,1-2H3;6H,1,7H2,2-5H3
InChIKeySJVCEQKQYIMRQN-UHFFFAOYSA-N
MW769.53 g/mol
LogP7.54
Rot. Bonds14

About ethyl 2-(5-bromo-3-fluoro-2-oxo-1-pyridinyl)pentanoate;ethyl 2-(3-fluoro-2-oxo-5-prop-2-enyl-1-pyridinyl)pentanoate;4,4,5,5-tetramethyl-2-prop-2-enyl-1,3,2-dioxaborolane

ethyl 2-(5-bromo-3-fluoro-2-oxo-1-pyridinyl)pentanoate;ethyl 2-(3-fluoro-2-oxo-5-prop-2-enyl-1-pyridinyl)pentanoate;4,4,5,5-tetramethyl-2-prop-2-enyl-1,3,2-dioxaborolane (PubChem CID 160855737) has the molecular formula C36H52BBrF2N2O8 and a molecular weight of 769.53 g/mol. Its IUPAC name is ethyl 2-(5-bromo-3-fluoro-2-oxo-1-pyridinyl)pentanoate;ethyl 2-(3-fluoro-2-oxo-5-prop-2-enyl-1-pyridinyl)pentanoate;4,4,5,5-tetramethyl-2-prop-2-enyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Nameethyl 2-(5-bromo-3-fluoro-2-oxo-1-pyridinyl)pentanoate;ethyl 2-(3-fluoro-2-oxo-5-prop-2-enyl-1-pyridinyl)pentanoate;4,4,5,5-tetramethyl-2-prop-2-enyl-1,3,2-dioxaborolane
PubChem CID160855737
Molecular FormulaC36H52BBrF2N2O8
Molecular Weight769.53 g/mol
Exact Mass768.30
IUPAC Nameethyl 2-(5-bromo-3-fluoro-2-oxo-1-pyridinyl)pentanoate;ethyl 2-(3-fluoro-2-oxo-5-prop-2-enyl-1-pyridinyl)pentanoate;4,4,5,5-tetramethyl-2-prop-2-enyl-1,3,2-dioxaborolane
SMILESC=CCB1OC(C)(C)C(C)(C)O1.C=CCc1cc(F)c(=O)n(C(CCC)C(=O)OCC)c1.CCCC(C(=O)OCC)n1cc(Br)cc(F)c1=O
InChIInChI=1S/C15H20FNO3.C12H15BrFNO3.C9H17BO2/c1-4-7-11-9-12(16)14(18)17(10-11)13(8-5-2)15(19)20-6-3;1-3-5-10(12(17)18-4-2)15-7-8(13)6-9(14)11(15)16;1-6-7-10-11-8(2,3)9(4,5)12-10/h4,9-10,13H,1,5-8H2,2-3H3;6-7,10H,3-5H2,1-2H3;6H,1,7H2,2-5H3
InChIKeySJVCEQKQYIMRQN-UHFFFAOYSA-N
XLogP7.54
TPSA115.06 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.53
LogP ≤ 57.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze ethyl 2-(5-bromo-3-fluoro-2-oxo-1-pyridinyl)pentanoate;ethyl 2-(3-fluoro-2-oxo-5-prop-2-enyl-1-pyridinyl)pentanoate;4,4,5,5-tetramethyl-2-prop-2-enyl-1,3,2-dioxaborolane with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5-bromo-3-fluoro-2-oxo-1-pyridinyl)pentanoate;ethyl 2-(3-fluoro-2-oxo-5-prop-2-enyl-1-pyridinyl)pentanoate;4,4,5,5-tetramethyl-2-prop-2-enyl-1,3,2-dioxaborolane?
The IUPAC name of ethyl 2-(5-bromo-3-fluoro-2-oxo-1-pyridinyl)pentanoate;ethyl 2-(3-fluoro-2-oxo-5-prop-2-enyl-1-pyridinyl)pentanoate;4,4,5,5-tetramethyl-2-prop-2-enyl-1,3,2-dioxaborolane (CID 160855737) is ethyl 2-(5-bromo-3-fluoro-2-oxo-1-pyridinyl)pentanoate;ethyl 2-(3-fluoro-2-oxo-5-prop-2-enyl-1-pyridinyl)pentanoate;4,4,5,5-tetramethyl-2-prop-2-enyl-1,3,2-dioxaborolane.
What is the SMILES notation for ethyl 2-(5-bromo-3-fluoro-2-oxo-1-pyridinyl)pentanoate;ethyl 2-(3-fluoro-2-oxo-5-prop-2-enyl-1-pyridinyl)pentanoate;4,4,5,5-tetramethyl-2-prop-2-enyl-1,3,2-dioxaborolane?
The canonical SMILES for ethyl 2-(5-bromo-3-fluoro-2-oxo-1-pyridinyl)pentanoate;ethyl 2-(3-fluoro-2-oxo-5-prop-2-enyl-1-pyridinyl)pentanoate;4,4,5,5-tetramethyl-2-prop-2-enyl-1,3,2-dioxaborolane is C=CCB1OC(C)(C)C(C)(C)O1.C=CCc1cc(F)c(=O)n(C(CCC)C(=O)OCC)c1.CCCC(C(=O)OCC)n1cc(Br)cc(F)c1=O.
What is the InChIKey of ethyl 2-(5-bromo-3-fluoro-2-oxo-1-pyridinyl)pentanoate;ethyl 2-(3-fluoro-2-oxo-5-prop-2-enyl-1-pyridinyl)pentanoate;4,4,5,5-tetramethyl-2-prop-2-enyl-1,3,2-dioxaborolane?
The InChIKey is SJVCEQKQYIMRQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FNO3.C12H15BrFNO3.C9H17BO2/c1-4-7-11-9-12(16)14(18)17(10-11)13(8-5-2)15(19)20-6-3;1-3-5-10(12(17)18-4-2)15-7-8(13)6-9(14)11(15)16;1-6-7-10-11-8(2,3)9(4,5)12-10/h4,9-10,13H,1,5-8H2,2-3H3;6-7,10H,3-5H2,1-2H3;6H,1,7H2,2-5H3.
What are the key properties of ethyl 2-(5-bromo-3-fluoro-2-oxo-1-pyridinyl)pentanoate;ethyl 2-(3-fluoro-2-oxo-5-prop-2-enyl-1-pyridinyl)pentanoate;4,4,5,5-tetramethyl-2-prop-2-enyl-1,3,2-dioxaborolane?
ethyl 2-(5-bromo-3-fluoro-2-oxo-1-pyridinyl)pentanoate;ethyl 2-(3-fluoro-2-oxo-5-prop-2-enyl-1-pyridinyl)pentanoate;4,4,5,5-tetramethyl-2-prop-2-enyl-1,3,2-dioxaborolane has a molecular weight of 769.53 g/mol, XLogP of 7.54, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5-bromo-3-fluoro-2-oxo-1-pyridinyl)pentanoate;ethyl 2-(3-fluoro-2-oxo-5-prop-2-enyl-1-pyridinyl)pentanoate;4,4,5,5-tetramethyl-2-prop-2-enyl-1,3,2-dioxaborolane is sourced from PubChem (CID 160855737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).