methyl 3-(2,4-dichloro-3-pyridinyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate

C15H20BCl2NO4 — CID 170816565

IUPACmethyl 3-(2,4-dichloro-3-pyridinyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
SMILESCOC(=O)CC(B1OC(C)(C)C(C)(C)O1)c1c(Cl)ccnc1Cl
InChIInChI=1S/C15H20BCl2NO4/c1-14(2)15(3,4)23-16(22-14)9(8-11(20)21-5)12-10(17)6-7-19-13(12)18/h6-7,9H,8H2,1-5H3
InChIKeyXGMVKNBNZVDIOE-UHFFFAOYSA-N
MW360.05 g/mol
LogP3.67
Rot. Bonds4

About methyl 3-(2,4-dichloro-3-pyridinyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate

methyl 3-(2,4-dichloro-3-pyridinyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate (PubChem CID 170816565) has the molecular formula C15H20BCl2NO4 and a molecular weight of 360.05 g/mol. Its IUPAC name is methyl 3-(2,4-dichloro-3-pyridinyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-(2,4-dichloro-3-pyridinyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
PubChem CID170816565
Molecular FormulaC15H20BCl2NO4
Molecular Weight360.05 g/mol
Exact Mass359.09
IUPAC Namemethyl 3-(2,4-dichloro-3-pyridinyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
SMILESCOC(=O)CC(B1OC(C)(C)C(C)(C)O1)c1c(Cl)ccnc1Cl
InChIInChI=1S/C15H20BCl2NO4/c1-14(2)15(3,4)23-16(22-14)9(8-11(20)21-5)12-10(17)6-7-19-13(12)18/h6-7,9H,8H2,1-5H3
InChIKeyXGMVKNBNZVDIOE-UHFFFAOYSA-N
XLogP3.67
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.05
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

methyl 3-(4,6-dichloropyrimidin-5-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 170816673
methyl 3-(2,6-dibromophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 170816355
methyl 3-(4-chloro-3-methylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 170816343
methyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(2,4,6-trimethylphenyl)propanoate
CID 170816165
methyl 3-(5-chlorothiophen-2-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 170816546
methyl 3-(4-chloro-1-methylpyrazol-3-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 170816650
methyl 3-(2-bromo-6-fluorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 170816356
methyl 3-(2-ethoxynaphthalen-1-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 170816087
methyl 3-[3-chloro-4-(trifluoromethyl)phenyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 170816247
methyl 3-(3-methylimidazol-4-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 170816497
methyl 2-[3-methoxy-3-oxo-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]benzoate
CID 170816469
methyl 3-(2-iodophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 170816284

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2,4-dichloro-3-pyridinyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate?
The IUPAC name of methyl 3-(2,4-dichloro-3-pyridinyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate (CID 170816565) is methyl 3-(2,4-dichloro-3-pyridinyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate.
What is the SMILES notation for methyl 3-(2,4-dichloro-3-pyridinyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate?
The canonical SMILES for methyl 3-(2,4-dichloro-3-pyridinyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate is COC(=O)CC(B1OC(C)(C)C(C)(C)O1)c1c(Cl)ccnc1Cl.
What is the InChIKey of methyl 3-(2,4-dichloro-3-pyridinyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate?
The InChIKey is XGMVKNBNZVDIOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BCl2NO4/c1-14(2)15(3,4)23-16(22-14)9(8-11(20)21-5)12-10(17)6-7-19-13(12)18/h6-7,9H,8H2,1-5H3.
What are the key properties of methyl 3-(2,4-dichloro-3-pyridinyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate?
methyl 3-(2,4-dichloro-3-pyridinyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate has a molecular weight of 360.05 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2,4-dichloro-3-pyridinyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate is sourced from PubChem (CID 170816565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).