ethane;N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2,2-dimethylbutanamide

C15H24BNO3 — CID 143267078

IUPACethane;N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2,2-dimethylbutanamide
SMILESCC.CCC(C)(C)C(=O)Nc1ccc2c(c1)B(O)OC2
InChIInChI=1S/C13H18BNO3.C2H6/c1-4-13(2,3)12(16)15-10-6-5-9-8-18-14(17)11(9)7-10;1-2/h5-7,17H,4,8H2,1-3H3,(H,15,16);1-2H3
InChIKeyZOKAVFRJCINMOX-UHFFFAOYSA-N
MW277.17 g/mol
LogP2.31
Rot. Bonds3

About ethane;N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2,2-dimethylbutanamide

ethane;N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2,2-dimethylbutanamide (PubChem CID 143267078) has the molecular formula C15H24BNO3 and a molecular weight of 277.17 g/mol. Its IUPAC name is ethane;N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2,2-dimethylbutanamide.

Molecular Properties

Compound Nameethane;N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2,2-dimethylbutanamide
PubChem CID143267078
Molecular FormulaC15H24BNO3
Molecular Weight277.17 g/mol
Exact Mass277.18
IUPAC Nameethane;N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2,2-dimethylbutanamide
SMILESCC.CCC(C)(C)C(=O)Nc1ccc2c(c1)B(O)OC2
InChIInChI=1S/C13H18BNO3.C2H6/c1-4-13(2,3)12(16)15-10-6-5-9-8-18-14(17)11(9)7-10;1-2/h5-7,17H,4,8H2,1-3H3,(H,15,16);1-2H3
InChIKeyZOKAVFRJCINMOX-UHFFFAOYSA-N
XLogP2.31
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.17
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethane;N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2,2-dimethylbutanamide 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 ethane;N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2,2-dimethylbutanamide?
The IUPAC name of ethane;N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2,2-dimethylbutanamide (CID 143267078) is ethane;N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2,2-dimethylbutanamide.
What is the SMILES notation for ethane;N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2,2-dimethylbutanamide?
The canonical SMILES for ethane;N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2,2-dimethylbutanamide is CC.CCC(C)(C)C(=O)Nc1ccc2c(c1)B(O)OC2.
What is the InChIKey of ethane;N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2,2-dimethylbutanamide?
The InChIKey is ZOKAVFRJCINMOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BNO3.C2H6/c1-4-13(2,3)12(16)15-10-6-5-9-8-18-14(17)11(9)7-10;1-2/h5-7,17H,4,8H2,1-3H3,(H,15,16);1-2H3.
What are the key properties of ethane;N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2,2-dimethylbutanamide?
ethane;N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2,2-dimethylbutanamide has a molecular weight of 277.17 g/mol, XLogP of 2.31, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2,2-dimethylbutanamide is sourced from PubChem (CID 143267078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).