methyl 4-[2-amino-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-2-fluorobenzoate

C19H22BFN2O4 — CID 172739391

IUPACmethyl 4-[2-amino-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-2-fluorobenzoate
SMILESCOC(=O)c1ccc(-c2c(B3OC(C)(C)C(C)(C)O3)ccnc2N)cc1F
InChIInChI=1S/C19H22BFN2O4/c1-18(2)19(3,4)27-20(26-18)13-8-9-23-16(22)15(13)11-6-7-12(14(21)10-11)17(24)25-5/h6-10H,1-5H3,(H2,22,23)
InChIKeyIWRNDSHTWKOAGL-UHFFFAOYSA-N
MW372.21 g/mol
LogP2.56
Rot. Bonds3

About methyl 4-[2-amino-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-2-fluorobenzoate

methyl 4-[2-amino-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-2-fluorobenzoate (PubChem CID 172739391) has the molecular formula C19H22BFN2O4 and a molecular weight of 372.21 g/mol. Its IUPAC name is methyl 4-[2-amino-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-2-fluorobenzoate.

Molecular Properties

Compound Namemethyl 4-[2-amino-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-2-fluorobenzoate
PubChem CID172739391
Molecular FormulaC19H22BFN2O4
Molecular Weight372.21 g/mol
Exact Mass372.17
IUPAC Namemethyl 4-[2-amino-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-2-fluorobenzoate
SMILESCOC(=O)c1ccc(-c2c(B3OC(C)(C)C(C)(C)O3)ccnc2N)cc1F
InChIInChI=1S/C19H22BFN2O4/c1-18(2)19(3,4)27-20(26-18)13-8-9-23-16(22)15(13)11-6-7-12(14(21)10-11)17(24)25-5/h6-10H,1-5H3,(H2,22,23)
InChIKeyIWRNDSHTWKOAGL-UHFFFAOYSA-N
XLogP2.56
TPSA83.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.21
LogP ≤ 52.56
H-Bond Donors ≤ 51
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 4-[2-amino-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-2-fluorobenzoate?
The IUPAC name of methyl 4-[2-amino-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-2-fluorobenzoate (CID 172739391) is methyl 4-[2-amino-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-2-fluorobenzoate.
What is the SMILES notation for methyl 4-[2-amino-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-2-fluorobenzoate?
The canonical SMILES for methyl 4-[2-amino-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-2-fluorobenzoate is COC(=O)c1ccc(-c2c(B3OC(C)(C)C(C)(C)O3)ccnc2N)cc1F.
What is the InChIKey of methyl 4-[2-amino-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-2-fluorobenzoate?
The InChIKey is IWRNDSHTWKOAGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BFN2O4/c1-18(2)19(3,4)27-20(26-18)13-8-9-23-16(22)15(13)11-6-7-12(14(21)10-11)17(24)25-5/h6-10H,1-5H3,(H2,22,23).
What are the key properties of methyl 4-[2-amino-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-2-fluorobenzoate?
methyl 4-[2-amino-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-2-fluorobenzoate has a molecular weight of 372.21 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-amino-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-2-fluorobenzoate is sourced from PubChem (CID 172739391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).