3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(2,4,6-trichloropyrimidin-5-yl)propanoic acid

C13H16BCl3N2O4 — CID 170816074

IUPAC3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(2,4,6-trichloropyrimidin-5-yl)propanoic acid
SMILESCC1(C)OB(C(CC(=O)O)c2c(Cl)nc(Cl)nc2Cl)OC1(C)C
InChIInChI=1S/C13H16BCl3N2O4/c1-12(2)13(3,4)23-14(22-12)6(5-7(20)21)8-9(15)18-11(17)19-10(8)16/h6H,5H2,1-4H3,(H,20,21)
InChIKeyUOOYDQYQIAHOND-UHFFFAOYSA-N
MW381.45 g/mol
LogP3.63
Rot. Bonds4

About 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(2,4,6-trichloropyrimidin-5-yl)propanoic acid

3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(2,4,6-trichloropyrimidin-5-yl)propanoic acid (PubChem CID 170816074) has the molecular formula C13H16BCl3N2O4 and a molecular weight of 381.45 g/mol. Its IUPAC name is 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(2,4,6-trichloropyrimidin-5-yl)propanoic acid.

Molecular Properties

Compound Name3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(2,4,6-trichloropyrimidin-5-yl)propanoic acid
PubChem CID170816074
Molecular FormulaC13H16BCl3N2O4
Molecular Weight381.45 g/mol
Exact Mass380.03
IUPAC Name3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(2,4,6-trichloropyrimidin-5-yl)propanoic acid
SMILESCC1(C)OB(C(CC(=O)O)c2c(Cl)nc(Cl)nc2Cl)OC1(C)C
InChIInChI=1S/C13H16BCl3N2O4/c1-12(2)13(3,4)23-14(22-12)6(5-7(20)21)8-9(15)18-11(17)19-10(8)16/h6H,5H2,1-4H3,(H,20,21)
InChIKeyUOOYDQYQIAHOND-UHFFFAOYSA-N
XLogP3.63
TPSA81.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.45
LogP ≤ 53.63
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

3-(4-chlorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid
CID 170815684
3-(2,6-difluorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid
CID 170815776
methyl 3-(4,6-dichloropyrimidin-5-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 170816673
3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid
CID 170815981
3-(4-chloro-1-methylpyrazol-3-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid
CID 170816053
3-(2,3-dichlorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid
CID 170815789
3-(2-chloro-3-hydroxyphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid
CID 170815823
3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(2,3,5-trichlorophenyl)propanoic acid
CID 170815551
3-(4-hydroxyphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid
CID 170815694
3-(2,3-dimethylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid
CID 170815806
3-(5-methylthiophen-2-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid
CID 170815942
3-(2,5-dimethylthiophen-3-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid
CID 170816037

Frequently Asked Questions

What is the IUPAC name of 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(2,4,6-trichloropyrimidin-5-yl)propanoic acid?
The IUPAC name of 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(2,4,6-trichloropyrimidin-5-yl)propanoic acid (CID 170816074) is 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(2,4,6-trichloropyrimidin-5-yl)propanoic acid.
What is the SMILES notation for 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(2,4,6-trichloropyrimidin-5-yl)propanoic acid?
The canonical SMILES for 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(2,4,6-trichloropyrimidin-5-yl)propanoic acid is CC1(C)OB(C(CC(=O)O)c2c(Cl)nc(Cl)nc2Cl)OC1(C)C.
What is the InChIKey of 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(2,4,6-trichloropyrimidin-5-yl)propanoic acid?
The InChIKey is UOOYDQYQIAHOND-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BCl3N2O4/c1-12(2)13(3,4)23-14(22-12)6(5-7(20)21)8-9(15)18-11(17)19-10(8)16/h6H,5H2,1-4H3,(H,20,21).
What are the key properties of 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(2,4,6-trichloropyrimidin-5-yl)propanoic acid?
3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(2,4,6-trichloropyrimidin-5-yl)propanoic acid has a molecular weight of 381.45 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(2,4,6-trichloropyrimidin-5-yl)propanoic acid is sourced from PubChem (CID 170816074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).