(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(5-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)borinic acid

C15H22BNO5 — CID 154810172

IUPAC(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(5-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)borinic acid
SMILESCc1c(B(O)OC(C)(C)C(C)(C)O)ccc2c1NC(=O)CO2
InChIInChI=1S/C15H22BNO5/c1-9-10(16(20)22-15(4,5)14(2,3)19)6-7-11-13(9)17-12(18)8-21-11/h6-7,19-20H,8H2,1-5H3,(H,17,18)
InChIKeyQDMSDORDDKVTPG-UHFFFAOYSA-N
MW307.16 g/mol
LogP0.58
Rot. Bonds4

About (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(5-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)borinic acid

(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(5-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)borinic acid (PubChem CID 154810172) has the molecular formula C15H22BNO5 and a molecular weight of 307.16 g/mol. Its IUPAC name is (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(5-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)borinic acid.

Molecular Properties

Compound Name(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(5-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)borinic acid
PubChem CID154810172
Molecular FormulaC15H22BNO5
Molecular Weight307.16 g/mol
Exact Mass307.16
IUPAC Name(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(5-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)borinic acid
SMILESCc1c(B(O)OC(C)(C)C(C)(C)O)ccc2c1NC(=O)CO2
InChIInChI=1S/C15H22BNO5/c1-9-10(16(20)22-15(4,5)14(2,3)19)6-7-11-13(9)17-12(18)8-21-11/h6-7,19-20H,8H2,1-5H3,(H,17,18)
InChIKeyQDMSDORDDKVTPG-UHFFFAOYSA-N
XLogP0.58
TPSA88.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.16
LogP ≤ 50.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(5-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)borinic acid with MolForge

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Launch Full Analysis

Related Compounds

methyl 3-oxo-4H-1,4-benzoxazine-5-carboxylate
CID 59153381
6-(bromomethyl)-5-fluoro-4H-1,4-benzoxazin-3-one
CID 167249450
8-tert-butyl-5-hydroxy-4H-1,4-benzoxazin-3-one
CID 58505137
(3-oxo-4H-1,4-benzoxazin-6-yl)boronic acid
CID 57415809
3,3-dimethyl-N-(3-oxo-4H-1,4-benzoxazin-5-yl)butanamide
CID 110713199
2,2-dimethyl-5-[(3-oxo-4H-1,4-benzoxazin-5-yl)oxy]pentanenitrile
CID 75483091
2-methoxy-2-(3-oxo-4H-1,4-benzoxazin-6-yl)propanamide
CID 91351368
4-tert-butyl-N-(3-oxo-4H-1,4-benzoxazin-5-yl)benzamide
CID 110713165
5-fluoro-4H-1,4-benzoxazin-3-one
CID 54758768
5-methyl-6-(2-phenyl-1,3-thiazol-4-yl)-4H-1,4-benzoxazin-3-one
CID 11709566
5-amino-7-tert-butyl-4H-1,4-benzoxazin-3-one
CID 84740302
(3,4-dimethylphenyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
CID 56844749

Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(5-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)borinic acid?
The IUPAC name of (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(5-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)borinic acid (CID 154810172) is (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(5-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)borinic acid.
What is the SMILES notation for (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(5-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)borinic acid?
The canonical SMILES for (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(5-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)borinic acid is Cc1c(B(O)OC(C)(C)C(C)(C)O)ccc2c1NC(=O)CO2.
What is the InChIKey of (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(5-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)borinic acid?
The InChIKey is QDMSDORDDKVTPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BNO5/c1-9-10(16(20)22-15(4,5)14(2,3)19)6-7-11-13(9)17-12(18)8-21-11/h6-7,19-20H,8H2,1-5H3,(H,17,18).
What are the key properties of (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(5-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)borinic acid?
(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(5-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)borinic acid has a molecular weight of 307.16 g/mol, XLogP of 0.58, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(5-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)borinic acid is sourced from PubChem (CID 154810172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).