4-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]azetidin-2-one

C15H19BFNO3 — CID 177227780

IUPAC4-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]azetidin-2-one
SMILESCC1(C)OB(c2ccc(C3CC(=O)N3)cc2F)OC1(C)C
InChIInChI=1S/C15H19BFNO3/c1-14(2)15(3,4)21-16(20-14)10-6-5-9(7-11(10)17)12-8-13(19)18-12/h5-7,12H,8H2,1-4H3,(H,18,19)
InChIKeyCVLCRMYCRDDYLG-UHFFFAOYSA-N
MW291.13 g/mol
LogP1.69
Rot. Bonds2

About 4-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]azetidin-2-one

4-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]azetidin-2-one (PubChem CID 177227780) has the molecular formula C15H19BFNO3 and a molecular weight of 291.13 g/mol. Its IUPAC name is 4-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]azetidin-2-one.

Molecular Properties

Compound Name4-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]azetidin-2-one
PubChem CID177227780
Molecular FormulaC15H19BFNO3
Molecular Weight291.13 g/mol
Exact Mass291.14
IUPAC Name4-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]azetidin-2-one
SMILESCC1(C)OB(c2ccc(C3CC(=O)N3)cc2F)OC1(C)C
InChIInChI=1S/C15H19BFNO3/c1-14(2)15(3,4)21-16(20-14)10-6-5-9(7-11(10)17)12-8-13(19)18-12/h5-7,12H,8H2,1-4H3,(H,18,19)
InChIKeyCVLCRMYCRDDYLG-UHFFFAOYSA-N
XLogP1.69
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.13
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(3,4-difluorophenyl)azetidin-2-one
CID 64665569
trans-(1S,2S)-2-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropane-1-carboxylic acid
CID 162342738
tert-butyl 3-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]azetidine-1-carboxylate
CID 172645418
2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 140723688
2-(4-cyclopropyl-2-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 66521522
2-[2-fluoro-4-(oxetan-3-yloxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 90043426
2-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-hydroxypyrrolidine-1-carboxylic acid
CID 174204305
N-cyclopropyl-3-fluoro-N-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 176730240
2-(2-fluoro-4-nitrophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 46738935
1-cyclopropyl-3-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea
CID 66679229
2-[2-fluoro-4-(4-methylphenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 129009656
4-bromo-2-(4-bromo-3-fluorophenyl)-5-ethyloxane;2-[4-(4-bromo-5-ethyloxan-2-yl)-2-fluorophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 161011295

Frequently Asked Questions

What is the IUPAC name of 4-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]azetidin-2-one?
The IUPAC name of 4-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]azetidin-2-one (CID 177227780) is 4-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]azetidin-2-one.
What is the SMILES notation for 4-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]azetidin-2-one?
The canonical SMILES for 4-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]azetidin-2-one is CC1(C)OB(c2ccc(C3CC(=O)N3)cc2F)OC1(C)C.
What is the InChIKey of 4-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]azetidin-2-one?
The InChIKey is CVLCRMYCRDDYLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BFNO3/c1-14(2)15(3,4)21-16(20-14)10-6-5-9(7-11(10)17)12-8-13(19)18-12/h5-7,12H,8H2,1-4H3,(H,18,19).
What are the key properties of 4-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]azetidin-2-one?
4-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]azetidin-2-one has a molecular weight of 291.13 g/mol, XLogP of 1.69, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]azetidin-2-one is sourced from PubChem (CID 177227780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).