N-[2-propan-2-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]acetamide

C17H26BNO4 — CID 153384269

IUPACN-[2-propan-2-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]acetamide
SMILESCC(=O)NOc1cccc(B2OC(C)(C)C(C)(C)O2)c1C(C)C
InChIInChI=1S/C17H26BNO4/c1-11(2)15-13(9-8-10-14(15)21-19-12(3)20)18-22-16(4,5)17(6,7)23-18/h8-11H,1-7H3,(H,19,20)
InChIKeyHLUMSPSKLNNDBQ-UHFFFAOYSA-N
MW319.21 g/mol
LogP2.54
Rot. Bonds4

About N-[2-propan-2-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]acetamide

N-[2-propan-2-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]acetamide (PubChem CID 153384269) has the molecular formula C17H26BNO4 and a molecular weight of 319.21 g/mol. Its IUPAC name is N-[2-propan-2-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]acetamide.

Molecular Properties

Compound NameN-[2-propan-2-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]acetamide
PubChem CID153384269
Molecular FormulaC17H26BNO4
Molecular Weight319.21 g/mol
Exact Mass319.20
IUPAC NameN-[2-propan-2-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]acetamide
SMILESCC(=O)NOc1cccc(B2OC(C)(C)C(C)(C)O2)c1C(C)C
InChIInChI=1S/C17H26BNO4/c1-11(2)15-13(9-8-10-14(15)21-19-12(3)20)18-22-16(4,5)17(6,7)23-18/h8-11H,1-7H3,(H,19,20)
InChIKeyHLUMSPSKLNNDBQ-UHFFFAOYSA-N
XLogP2.54
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.21
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2,6-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl-dimethylsilane
CID 135057487
bis[2-tert-butyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl] carbonate
CID 66909894
N-[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide
CID 130046624
methyl 2-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 67086691
tert-butyl N-[(1S)-1-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbamate
CID 142432978
[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methyl acetate
CID 162387085
(2R)-2-amino-2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetic acid
CID 99774994
1-[2-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone
CID 100913450
methyl 5-propan-2-yl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 101466332
2-(2-bromo-3-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 91800309
methyl 2-ethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 71039272
(1R)-1-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanamine
CID 99774998

Frequently Asked Questions

What is the IUPAC name of N-[2-propan-2-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]acetamide?
The IUPAC name of N-[2-propan-2-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]acetamide (CID 153384269) is N-[2-propan-2-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]acetamide.
What is the SMILES notation for N-[2-propan-2-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]acetamide?
The canonical SMILES for N-[2-propan-2-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]acetamide is CC(=O)NOc1cccc(B2OC(C)(C)C(C)(C)O2)c1C(C)C.
What is the InChIKey of N-[2-propan-2-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]acetamide?
The InChIKey is HLUMSPSKLNNDBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26BNO4/c1-11(2)15-13(9-8-10-14(15)21-19-12(3)20)18-22-16(4,5)17(6,7)23-18/h8-11H,1-7H3,(H,19,20).
What are the key properties of N-[2-propan-2-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]acetamide?
N-[2-propan-2-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]acetamide has a molecular weight of 319.21 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-propan-2-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]acetamide is sourced from PubChem (CID 153384269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).