methyl 3-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2-oxazole-5-carboxylate

C18H22BNO5 — CID 159739301

IUPACmethyl 3-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2-oxazole-5-carboxylate
SMILESCOC(=O)c1cc(-c2ccc(C)c(B3OC(C)(C)C(C)(C)O3)c2)no1
InChIInChI=1S/C18H22BNO5/c1-11-7-8-12(14-10-15(23-20-14)16(21)22-6)9-13(11)19-24-17(2,3)18(4,5)25-19/h7-10H,1-6H3
InChIKeyNCFXQHOIIPCURM-UHFFFAOYSA-N
MW343.19 g/mol
LogP2.74
Rot. Bonds3

About methyl 3-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2-oxazole-5-carboxylate

methyl 3-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2-oxazole-5-carboxylate (PubChem CID 159739301) has the molecular formula C18H22BNO5 and a molecular weight of 343.19 g/mol. Its IUPAC name is methyl 3-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2-oxazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2-oxazole-5-carboxylate
PubChem CID159739301
Molecular FormulaC18H22BNO5
Molecular Weight343.19 g/mol
Exact Mass343.16
IUPAC Namemethyl 3-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2-oxazole-5-carboxylate
SMILESCOC(=O)c1cc(-c2ccc(C)c(B3OC(C)(C)C(C)(C)O3)c2)no1
InChIInChI=1S/C18H22BNO5/c1-11-7-8-12(14-10-15(23-20-14)16(21)22-6)9-13(11)19-24-17(2,3)18(4,5)25-19/h7-10H,1-6H3
InChIKeyNCFXQHOIIPCURM-UHFFFAOYSA-N
XLogP2.74
TPSA70.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.19
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 3-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2-oxazole-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2-oxazole-5-carboxylate?
The IUPAC name of methyl 3-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2-oxazole-5-carboxylate (CID 159739301) is methyl 3-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2-oxazole-5-carboxylate.
What is the SMILES notation for methyl 3-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2-oxazole-5-carboxylate?
The canonical SMILES for methyl 3-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2-oxazole-5-carboxylate is COC(=O)c1cc(-c2ccc(C)c(B3OC(C)(C)C(C)(C)O3)c2)no1.
What is the InChIKey of methyl 3-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2-oxazole-5-carboxylate?
The InChIKey is NCFXQHOIIPCURM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BNO5/c1-11-7-8-12(14-10-15(23-20-14)16(21)22-6)9-13(11)19-24-17(2,3)18(4,5)25-19/h7-10H,1-6H3.
What are the key properties of methyl 3-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2-oxazole-5-carboxylate?
methyl 3-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2-oxazole-5-carboxylate has a molecular weight of 343.19 g/mol, XLogP of 2.74, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2-oxazole-5-carboxylate is sourced from PubChem (CID 159739301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).