2-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-oxazol-5-yl]ethyl acetate

C14H22BNO5 — CID 154063548

IUPAC2-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-oxazol-5-yl]ethyl acetate
SMILESCC(=O)OCCc1onc(C)c1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C14H22BNO5/c1-9-12(11(19-16-9)7-8-18-10(2)17)15-20-13(3,4)14(5,6)21-15/h7-8H2,1-6H3
InChIKeyLXHKMDPPKAVVPJ-UHFFFAOYSA-N
MW295.14 g/mol
LogP1.39
Rot. Bonds4

About 2-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-oxazol-5-yl]ethyl acetate

2-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-oxazol-5-yl]ethyl acetate (PubChem CID 154063548) has the molecular formula C14H22BNO5 and a molecular weight of 295.14 g/mol. Its IUPAC name is 2-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-oxazol-5-yl]ethyl acetate.

Molecular Properties

Compound Name2-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-oxazol-5-yl]ethyl acetate
PubChem CID154063548
Molecular FormulaC14H22BNO5
Molecular Weight295.14 g/mol
Exact Mass295.16
IUPAC Name2-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-oxazol-5-yl]ethyl acetate
SMILESCC(=O)OCCc1onc(C)c1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C14H22BNO5/c1-9-12(11(19-16-9)7-8-18-10(2)17)15-20-13(3,4)14(5,6)21-15/h7-8H2,1-6H3
InChIKeyLXHKMDPPKAVVPJ-UHFFFAOYSA-N
XLogP1.39
TPSA70.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.14
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[3-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl acetate
CID 86222923
[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methyl acetate
CID 162387085
1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-trimethylsilyl-1,2-oxazol-3-yl]ethanone
CID 57416416
2-[2-phenylmethoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl acetate
CID 175894722
5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentyl acetate
CID 154713057
2-[N-acetyl-3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]ethyl acetate
CID 66816837
butyl 3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate
CID 175891490
2-[2-hydroxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl carbamate
CID 145421053
2-(2-amino-4-methyl-1,3-thiazol-5-yl)ethyl acetate
CID 12513480
2-[5-(2-acetyloxyethyl)thiophen-2-yl]ethyl acetate
CID 175462165
[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl] acetate
CID 66520220
[(2S)-2-[[3-(dimethylcarbamoyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]amino]propyl] acetate
CID 163227582

Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-oxazol-5-yl]ethyl acetate?
The IUPAC name of 2-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-oxazol-5-yl]ethyl acetate (CID 154063548) is 2-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-oxazol-5-yl]ethyl acetate.
What is the SMILES notation for 2-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-oxazol-5-yl]ethyl acetate?
The canonical SMILES for 2-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-oxazol-5-yl]ethyl acetate is CC(=O)OCCc1onc(C)c1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 2-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-oxazol-5-yl]ethyl acetate?
The InChIKey is LXHKMDPPKAVVPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BNO5/c1-9-12(11(19-16-9)7-8-18-10(2)17)15-20-13(3,4)14(5,6)21-15/h7-8H2,1-6H3.
What are the key properties of 2-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-oxazol-5-yl]ethyl acetate?
2-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-oxazol-5-yl]ethyl acetate has a molecular weight of 295.14 g/mol, XLogP of 1.39, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-oxazol-5-yl]ethyl acetate is sourced from PubChem (CID 154063548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).