5-(3-amino-3-methylbutanoyl)-3H-1,3-benzoxazol-2-one

C12H14N2O3 — CID 116915773

IUPAC5-(3-amino-3-methylbutanoyl)-3H-1,3-benzoxazol-2-one
SMILESCC(C)(N)CC(=O)c1ccc2oc(=O)[nH]c2c1
InChIInChI=1S/C12H14N2O3/c1-12(2,13)6-9(15)7-3-4-10-8(5-7)14-11(16)17-10/h3-5H,6,13H2,1-2H3,(H,14,16)
InChIKeyKWKNTBUQTFXWCH-UHFFFAOYSA-N
MW234.25 g/mol
LogP1.43
Rot. Bonds3

About 5-(3-amino-3-methylbutanoyl)-3H-1,3-benzoxazol-2-one

5-(3-amino-3-methylbutanoyl)-3H-1,3-benzoxazol-2-one (PubChem CID 116915773) has the molecular formula C12H14N2O3 and a molecular weight of 234.25 g/mol. Its IUPAC name is 5-(3-amino-3-methylbutanoyl)-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-(3-amino-3-methylbutanoyl)-3H-1,3-benzoxazol-2-one
PubChem CID116915773
Molecular FormulaC12H14N2O3
Molecular Weight234.25 g/mol
Exact Mass234.10
IUPAC Name5-(3-amino-3-methylbutanoyl)-3H-1,3-benzoxazol-2-one
SMILESCC(C)(N)CC(=O)c1ccc2oc(=O)[nH]c2c1
InChIInChI=1S/C12H14N2O3/c1-12(2,13)6-9(15)7-3-4-10-8(5-7)14-11(16)17-10/h3-5H,6,13H2,1-2H3,(H,14,16)
InChIKeyKWKNTBUQTFXWCH-UHFFFAOYSA-N
XLogP1.43
TPSA89.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-oxo-3H-1,3-benzoxazole-5-carbohydrazide
CID 116843327
6-(4,4-dimethylpentanoyl)-3H-1,3-benzoxazol-2-one
CID 114212569
5-(1,3-diamino-3-methylbutyl)-3H-1,3-benzoxazol-2-one
CID 116933612
3-amino-3-methyl-1-(2-methyl-3H-benzimidazol-5-yl)butan-1-one
CID 116915767
5-(2-hydroxypropan-2-yl)-3H-1,3-benzoxazol-2-one
CID 117283453
5-(2-pyrrolidin-2-ylacetyl)-3H-1,3-benzoxazol-2-one
CID 116917021
5-(2-pyrimidin-4-ylacetyl)-3H-1,3-benzoxazol-2-one
CID 116832856
5-[2-(4,5-dihydro-1,3-oxazol-2-yl)acetyl]-3H-1,3-benzoxazol-2-one
CID 116826348
4-tert-butyl-N-(2-oxo-3H-1,3-benzoxazol-5-yl)benzamide
CID 38466226
4-(4-tert-butylphenyl)-4-oxo-N-(2-oxo-3H-1,3-benzoxazol-5-yl)butanamide
CID 110410924
2,2-dimethyl-3-oxo-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propanoic acid
CID 116918130
5-(2-bromo-2-chloroacetyl)-3H-1,3-benzoxazol-2-one
CID 116863919

Frequently Asked Questions

What is the IUPAC name of 5-(3-amino-3-methylbutanoyl)-3H-1,3-benzoxazol-2-one?
The IUPAC name of 5-(3-amino-3-methylbutanoyl)-3H-1,3-benzoxazol-2-one (CID 116915773) is 5-(3-amino-3-methylbutanoyl)-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-(3-amino-3-methylbutanoyl)-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 5-(3-amino-3-methylbutanoyl)-3H-1,3-benzoxazol-2-one is CC(C)(N)CC(=O)c1ccc2oc(=O)[nH]c2c1.
What is the InChIKey of 5-(3-amino-3-methylbutanoyl)-3H-1,3-benzoxazol-2-one?
The InChIKey is KWKNTBUQTFXWCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3/c1-12(2,13)6-9(15)7-3-4-10-8(5-7)14-11(16)17-10/h3-5H,6,13H2,1-2H3,(H,14,16).
What are the key properties of 5-(3-amino-3-methylbutanoyl)-3H-1,3-benzoxazol-2-one?
5-(3-amino-3-methylbutanoyl)-3H-1,3-benzoxazol-2-one has a molecular weight of 234.25 g/mol, XLogP of 1.43, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-amino-3-methylbutanoyl)-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 116915773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).