methyl 2-[3-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2-oxo-1-pyridinyl]acetate

C16H21BFNO5 — CID 171111374

IUPACmethyl 2-[3-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2-oxo-1-pyridinyl]acetate
SMILESCOC(=O)Cn1cccc(C=C(F)B2OC(C)(C)C(C)(C)O2)c1=O
InChIInChI=1S/C16H21BFNO5/c1-15(2)16(3,4)24-17(23-15)12(18)9-11-7-6-8-19(14(11)21)10-13(20)22-5/h6-9H,10H2,1-5H3
InChIKeyMBXCPDPQKCNOTG-UHFFFAOYSA-N
MW337.16 g/mol
LogP1.96
Rot. Bonds4

About methyl 2-[3-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2-oxo-1-pyridinyl]acetate

methyl 2-[3-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2-oxo-1-pyridinyl]acetate (PubChem CID 171111374) has the molecular formula C16H21BFNO5 and a molecular weight of 337.16 g/mol. Its IUPAC name is methyl 2-[3-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2-oxo-1-pyridinyl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2-oxo-1-pyridinyl]acetate
PubChem CID171111374
Molecular FormulaC16H21BFNO5
Molecular Weight337.16 g/mol
Exact Mass337.15
IUPAC Namemethyl 2-[3-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2-oxo-1-pyridinyl]acetate
SMILESCOC(=O)Cn1cccc(C=C(F)B2OC(C)(C)C(C)(C)O2)c1=O
InChIInChI=1S/C16H21BFNO5/c1-15(2)16(3,4)24-17(23-15)12(18)9-11-7-6-8-19(14(11)21)10-13(20)22-5/h6-9H,10H2,1-5H3
InChIKeyMBXCPDPQKCNOTG-UHFFFAOYSA-N
XLogP1.96
TPSA66.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.16
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2-oxo-1-pyridinyl]acetate?
The IUPAC name of methyl 2-[3-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2-oxo-1-pyridinyl]acetate (CID 171111374) is methyl 2-[3-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2-oxo-1-pyridinyl]acetate.
What is the SMILES notation for methyl 2-[3-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2-oxo-1-pyridinyl]acetate?
The canonical SMILES for methyl 2-[3-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2-oxo-1-pyridinyl]acetate is COC(=O)Cn1cccc(C=C(F)B2OC(C)(C)C(C)(C)O2)c1=O.
What is the InChIKey of methyl 2-[3-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2-oxo-1-pyridinyl]acetate?
The InChIKey is MBXCPDPQKCNOTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BFNO5/c1-15(2)16(3,4)24-17(23-15)12(18)9-11-7-6-8-19(14(11)21)10-13(20)22-5/h6-9H,10H2,1-5H3.
What are the key properties of methyl 2-[3-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2-oxo-1-pyridinyl]acetate?
methyl 2-[3-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2-oxo-1-pyridinyl]acetate has a molecular weight of 337.16 g/mol, XLogP of 1.96, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2-oxo-1-pyridinyl]acetate is sourced from PubChem (CID 171111374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).