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

C18H17BN2O5 — CID 58292644

IUPACethyl 2-[1-hydroxy-6-[(4-isocyano-2-pyridinyl)oxy]-4-methyl-3H-2,1-benzoxaborol-3-yl]acetate
SMILES[C-]#[N+]c1ccnc(Oc2cc(C)c3c(c2)B(O)OC3CC(=O)OCC)c1
InChIInChI=1S/C18H17BN2O5/c1-4-24-17(22)10-15-18-11(2)7-13(9-14(18)19(23)26-15)25-16-8-12(20-3)5-6-21-16/h5-9,15,23H,4,10H2,1-2H3
InChIKeySPUSXJZXRICLHC-UHFFFAOYSA-N
MW352.16 g/mol
LogP2.45
Rot. Bonds5

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

ethyl 2-[1-hydroxy-6-[(4-isocyano-2-pyridinyl)oxy]-4-methyl-3H-2,1-benzoxaborol-3-yl]acetate (PubChem CID 58292644) has the molecular formula C18H17BN2O5 and a molecular weight of 352.16 g/mol. Its IUPAC name is ethyl 2-[1-hydroxy-6-[(4-isocyano-2-pyridinyl)oxy]-4-methyl-3H-2,1-benzoxaborol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[1-hydroxy-6-[(4-isocyano-2-pyridinyl)oxy]-4-methyl-3H-2,1-benzoxaborol-3-yl]acetate
PubChem CID58292644
Molecular FormulaC18H17BN2O5
Molecular Weight352.16 g/mol
Exact Mass352.12
IUPAC Nameethyl 2-[1-hydroxy-6-[(4-isocyano-2-pyridinyl)oxy]-4-methyl-3H-2,1-benzoxaborol-3-yl]acetate
SMILES[C-]#[N+]c1ccnc(Oc2cc(C)c3c(c2)B(O)OC3CC(=O)OCC)c1
InChIInChI=1S/C18H17BN2O5/c1-4-24-17(22)10-15-18-11(2)7-13(9-14(18)19(23)26-15)25-16-8-12(20-3)5-6-21-16/h5-9,15,23H,4,10H2,1-2H3
InChIKeySPUSXJZXRICLHC-UHFFFAOYSA-N
XLogP2.45
TPSA82.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.16
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(4-isocyano-2-pyridinyl)oxy]-4-methyl-3H-2,1-benzoxaborol-3-yl]acetate with MolForge

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Related Compounds

ethyl 2-[1-hydroxy-6-(2-isocyanopyrimidin-4-yl)oxy-4-methyl-3H-2,1-benzoxaborol-3-yl]acetate
CID 58292649
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-[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
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-[6-[[5-(aminomethyl)-2-pyridinyl]oxy]-1-hydroxy-4-methyl-3H-2,1-benzoxaborol-3-yl]acetate
CID 58292718
2-[6-[(4-chloro-2-pyridinyl)oxy]-1-hydroxy-4-methyl-3H-2,1-benzoxaborol-3-yl]acetic acid
CID 58292788
ethyl 2-[1-hydroxy-6-(3-hydroxyphenoxy)-4-methyl-3H-2,1-benzoxaborol-3-yl]acetate
CID 58292671
ethyl 2-[1-hydroxy-4-methyl-6-(1-oxidopyridin-1-ium-2-yl)oxy-3H-2,1-benzoxaborol-3-yl]acetate
CID 67252675
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-[(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-[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-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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-hydroxy-6-[(4-isocyano-2-pyridinyl)oxy]-4-methyl-3H-2,1-benzoxaborol-3-yl]acetate?
The IUPAC name of ethyl 2-[1-hydroxy-6-[(4-isocyano-2-pyridinyl)oxy]-4-methyl-3H-2,1-benzoxaborol-3-yl]acetate (CID 58292644) is ethyl 2-[1-hydroxy-6-[(4-isocyano-2-pyridinyl)oxy]-4-methyl-3H-2,1-benzoxaborol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[1-hydroxy-6-[(4-isocyano-2-pyridinyl)oxy]-4-methyl-3H-2,1-benzoxaborol-3-yl]acetate?
The canonical SMILES for ethyl 2-[1-hydroxy-6-[(4-isocyano-2-pyridinyl)oxy]-4-methyl-3H-2,1-benzoxaborol-3-yl]acetate is [C-]#[N+]c1ccnc(Oc2cc(C)c3c(c2)B(O)OC3CC(=O)OCC)c1.
What is the InChIKey of ethyl 2-[1-hydroxy-6-[(4-isocyano-2-pyridinyl)oxy]-4-methyl-3H-2,1-benzoxaborol-3-yl]acetate?
The InChIKey is SPUSXJZXRICLHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BN2O5/c1-4-24-17(22)10-15-18-11(2)7-13(9-14(18)19(23)26-15)25-16-8-12(20-3)5-6-21-16/h5-9,15,23H,4,10H2,1-2H3.
What are the key properties of ethyl 2-[1-hydroxy-6-[(4-isocyano-2-pyridinyl)oxy]-4-methyl-3H-2,1-benzoxaborol-3-yl]acetate?
ethyl 2-[1-hydroxy-6-[(4-isocyano-2-pyridinyl)oxy]-4-methyl-3H-2,1-benzoxaborol-3-yl]acetate has a molecular weight of 352.16 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-hydroxy-6-[(4-isocyano-2-pyridinyl)oxy]-4-methyl-3H-2,1-benzoxaborol-3-yl]acetate is sourced from PubChem (CID 58292644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).