ethyl 2-[1-hydroxy-6-(2-isocyanopyrimidin-4-yl)oxy-4-methyl-3H-2,1-benzoxaborol-3-yl]acetate

C17H16BN3O5 — CID 58292649

IUPACethyl 2-[1-hydroxy-6-(2-isocyanopyrimidin-4-yl)oxy-4-methyl-3H-2,1-benzoxaborol-3-yl]acetate
SMILES[C-]#[N+]c1nccc(Oc2cc(C)c3c(c2)B(O)OC3CC(=O)OCC)n1
InChIInChI=1S/C17H16BN3O5/c1-4-24-15(22)9-13-16-10(2)7-11(8-12(16)18(23)26-13)25-14-5-6-20-17(19-3)21-14/h5-8,13,23H,4,9H2,1-2H3
InChIKeyZMFLGCMNJYFWDJ-UHFFFAOYSA-N
MW353.14 g/mol
LogP1.84
Rot. Bonds5

About ethyl 2-[1-hydroxy-6-(2-isocyanopyrimidin-4-yl)oxy-4-methyl-3H-2,1-benzoxaborol-3-yl]acetate

ethyl 2-[1-hydroxy-6-(2-isocyanopyrimidin-4-yl)oxy-4-methyl-3H-2,1-benzoxaborol-3-yl]acetate (PubChem CID 58292649) has the molecular formula C17H16BN3O5 and a molecular weight of 353.14 g/mol. Its IUPAC name is ethyl 2-[1-hydroxy-6-(2-isocyanopyrimidin-4-yl)oxy-4-methyl-3H-2,1-benzoxaborol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[1-hydroxy-6-(2-isocyanopyrimidin-4-yl)oxy-4-methyl-3H-2,1-benzoxaborol-3-yl]acetate
PubChem CID58292649
Molecular FormulaC17H16BN3O5
Molecular Weight353.14 g/mol
Exact Mass353.12
IUPAC Nameethyl 2-[1-hydroxy-6-(2-isocyanopyrimidin-4-yl)oxy-4-methyl-3H-2,1-benzoxaborol-3-yl]acetate
SMILES[C-]#[N+]c1nccc(Oc2cc(C)c3c(c2)B(O)OC3CC(=O)OCC)n1
InChIInChI=1S/C17H16BN3O5/c1-4-24-15(22)9-13-16-10(2)7-11(8-12(16)18(23)26-13)25-14-5-6-20-17(19-3)21-14/h5-8,13,23H,4,9H2,1-2H3
InChIKeyZMFLGCMNJYFWDJ-UHFFFAOYSA-N
XLogP1.84
TPSA95.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.14
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 2-[1-hydroxy-6-(2-isocyanopyrimidin-4-yl)oxy-4-methyl-3H-2,1-benzoxaborol-3-yl]acetate with MolForge

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Related Compounds

ethyl 2-[1-hydroxy-6-[(4-isocyano-2-pyridinyl)oxy]-4-methyl-3H-2,1-benzoxaborol-3-yl]acetate
CID 58292644
ethyl 2-[6-(2-chloropyrimidin-4-yl)oxy-1-hydroxy-4-methyl-3H-2,1-benzoxaborol-3-yl]acetate;ethyl 2-(1-hydroxy-4-methyl-6-pyrimidin-4-yloxy-3H-2,1-benzoxaborol-3-yl)acetate
CID 159023620
sodium;2-[6-[(4-chloro-2-pyridinyl)oxy]-1-hydroxy-4-methyl-3H-2,1-benzoxaborol-3-yl]acetic acid;ethyl 2-[6-[(4-chloro-2-pyridinyl)oxy]-1-hydroxy-4-methyl-3H-2,1-benzoxaborol-3-yl]acetate;hydroxide
CID 161316812
ethyl 2-[1-hydroxy-6-[2-[2-(2-methoxy-5-methylphenyl)ethyl]pyrimidin-4-yl]oxy-4-methyl-3H-2,1-benzoxaborol-3-yl]acetate
CID 58292553
ethyl 2-[6-[[5-(aminomethyl)-2-pyridinyl]oxy]-1-hydroxy-4-methyl-3H-2,1-benzoxaborol-3-yl]acetate
CID 58292718
lithium;2-[6-(6-aminopyrimidin-4-yl)oxy-1-hydroxy-4-methyl-3H-2,1-benzoxaborol-3-yl]acetic acid;ethyl 2-[6-(6-aminopyrimidin-4-yl)oxy-1-hydroxy-4-methyl-3H-2,1-benzoxaborol-3-yl]acetate;hydroxide
CID 161161621
ethyl 2-[1-hydroxy-6-(3-hydroxyphenoxy)-4-methyl-3H-2,1-benzoxaborol-3-yl]acetate
CID 58292671
2,6-dichloropyrazine;ethyl 2-[6-(6-chloropyrazin-2-yl)oxy-1-hydroxy-4-methyl-3H-2,1-benzoxaborol-3-yl]acetate;ethyl 2-(1,6-dihydroxy-4-methyl-3H-2,1-benzoxaborol-3-yl)acetate
CID 158534002
ethyl 2-[(3S)-6-[(5-amino-1,3,4-thiadiazol-2-yl)oxy]-1-hydroxy-4-methyl-3H-2,1-benzoxaborol-3-yl]acetate
CID 58292616
ethyl 2-[6-(2-chloropyrimidin-4-yl)oxy-1-hydroxy-4-methyl-3H-2,1-benzoxaborol-3-yl]acetate;ethyl 2-[1-hydroxy-6-[2-[2-(2-methoxy-5-methylphenyl)ethyl]pyrimidin-4-yl]oxy-4-methyl-3H-2,1-benzoxaborol-3-yl]acetate;(2-methoxy-4-methylphenyl)methanamine
CID 158326882
ethyl 2-[1-hydroxy-4-methyl-6-(3-methylphenoxy)-3H-2,1-benzoxaborol-3-yl]acetate;2-[1-hydroxy-4-methyl-6-(3-methylphenoxy)-3H-2,1-benzoxaborol-3-yl]acetic acid
CID 160590447
2-[6-[(4-chloro-2-pyridinyl)oxy]-1-hydroxy-4-methyl-3H-2,1-benzoxaborol-3-yl]acetic acid
CID 58292788

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-hydroxy-6-(2-isocyanopyrimidin-4-yl)oxy-4-methyl-3H-2,1-benzoxaborol-3-yl]acetate?
The IUPAC name of ethyl 2-[1-hydroxy-6-(2-isocyanopyrimidin-4-yl)oxy-4-methyl-3H-2,1-benzoxaborol-3-yl]acetate (CID 58292649) is ethyl 2-[1-hydroxy-6-(2-isocyanopyrimidin-4-yl)oxy-4-methyl-3H-2,1-benzoxaborol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[1-hydroxy-6-(2-isocyanopyrimidin-4-yl)oxy-4-methyl-3H-2,1-benzoxaborol-3-yl]acetate?
The canonical SMILES for ethyl 2-[1-hydroxy-6-(2-isocyanopyrimidin-4-yl)oxy-4-methyl-3H-2,1-benzoxaborol-3-yl]acetate is [C-]#[N+]c1nccc(Oc2cc(C)c3c(c2)B(O)OC3CC(=O)OCC)n1.
What is the InChIKey of ethyl 2-[1-hydroxy-6-(2-isocyanopyrimidin-4-yl)oxy-4-methyl-3H-2,1-benzoxaborol-3-yl]acetate?
The InChIKey is ZMFLGCMNJYFWDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BN3O5/c1-4-24-15(22)9-13-16-10(2)7-11(8-12(16)18(23)26-13)25-14-5-6-20-17(19-3)21-14/h5-8,13,23H,4,9H2,1-2H3.
What are the key properties of ethyl 2-[1-hydroxy-6-(2-isocyanopyrimidin-4-yl)oxy-4-methyl-3H-2,1-benzoxaborol-3-yl]acetate?
ethyl 2-[1-hydroxy-6-(2-isocyanopyrimidin-4-yl)oxy-4-methyl-3H-2,1-benzoxaborol-3-yl]acetate has a molecular weight of 353.14 g/mol, XLogP of 1.84, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-hydroxy-6-(2-isocyanopyrimidin-4-yl)oxy-4-methyl-3H-2,1-benzoxaborol-3-yl]acetate is sourced from PubChem (CID 58292649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).