methyl 4-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2,6-difluorobenzoate

C19H24BF2NO5 — CID 170808701

IUPACmethyl 4-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2,6-difluorobenzoate
SMILESCOC(=O)c1c(F)cc(C=C(CNC(C)=O)B2OC(C)(C)C(C)(C)O2)cc1F
InChIInChI=1S/C19H24BF2NO5/c1-11(24)23-10-13(20-27-18(2,3)19(4,5)28-20)7-12-8-14(21)16(15(22)9-12)17(25)26-6/h7-9H,10H2,1-6H3,(H,23,24)
InChIKeyAMUHBGJXYBNIDN-UHFFFAOYSA-N
MW395.21 g/mol
LogP2.90
Rot. Bonds5

About methyl 4-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2,6-difluorobenzoate

methyl 4-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2,6-difluorobenzoate (PubChem CID 170808701) has the molecular formula C19H24BF2NO5 and a molecular weight of 395.21 g/mol. Its IUPAC name is methyl 4-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2,6-difluorobenzoate.

Molecular Properties

Compound Namemethyl 4-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2,6-difluorobenzoate
PubChem CID170808701
Molecular FormulaC19H24BF2NO5
Molecular Weight395.21 g/mol
Exact Mass395.17
IUPAC Namemethyl 4-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2,6-difluorobenzoate
SMILESCOC(=O)c1c(F)cc(C=C(CNC(C)=O)B2OC(C)(C)C(C)(C)O2)cc1F
InChIInChI=1S/C19H24BF2NO5/c1-11(24)23-10-13(20-27-18(2,3)19(4,5)28-20)7-12-8-14(21)16(15(22)9-12)17(25)26-6/h7-9H,10H2,1-6H3,(H,23,24)
InChIKeyAMUHBGJXYBNIDN-UHFFFAOYSA-N
XLogP2.90
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.21
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[3,5-difluoro-4-(hydroxymethyl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
CID 170808299
N-[3-(5,6-difluoro-3-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
CID 170807705
N-[3-(4-bromo-3-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
CID 170808888
N-[3-(3-fluoro-5-formylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
CID 170807873
methyl 4-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2-hydroxybenzoate
CID 170808505
N-[3-(4-hydroxy-3,5-dimethylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
CID 170807891
N-[3-(2,6-dichloro-4-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
CID 170808909
N-[3-(2,6-dimethyl-4-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
CID 170807694
N-[3-(2-amino-4,5-difluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
CID 170808017
N-[3-(4-chlorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
CID 170807382
N-[3-(2-fluoro-4-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
CID 170807444
N-[3-(5-amino-6-fluoro-3-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
CID 170807601

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2,6-difluorobenzoate?
The IUPAC name of methyl 4-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2,6-difluorobenzoate (CID 170808701) is methyl 4-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2,6-difluorobenzoate.
What is the SMILES notation for methyl 4-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2,6-difluorobenzoate?
The canonical SMILES for methyl 4-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2,6-difluorobenzoate is COC(=O)c1c(F)cc(C=C(CNC(C)=O)B2OC(C)(C)C(C)(C)O2)cc1F.
What is the InChIKey of methyl 4-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2,6-difluorobenzoate?
The InChIKey is AMUHBGJXYBNIDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24BF2NO5/c1-11(24)23-10-13(20-27-18(2,3)19(4,5)28-20)7-12-8-14(21)16(15(22)9-12)17(25)26-6/h7-9H,10H2,1-6H3,(H,23,24).
What are the key properties of methyl 4-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2,6-difluorobenzoate?
methyl 4-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2,6-difluorobenzoate has a molecular weight of 395.21 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2,6-difluorobenzoate is sourced from PubChem (CID 170808701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).