4-(3-ethyl-2-oxo-1,3-benzoxazol-6-yl)-4-hydroxy-2,2-dimethylbutanoic acid

C15H19NO5 — CID 65297645

IUPAC4-(3-ethyl-2-oxo-1,3-benzoxazol-6-yl)-4-hydroxy-2,2-dimethylbutanoic acid
SMILESCCn1c(=O)oc2cc(C(O)CC(C)(C)C(=O)O)ccc21
InChIInChI=1S/C15H19NO5/c1-4-16-10-6-5-9(7-12(10)21-14(16)20)11(17)8-15(2,3)13(18)19/h5-7,11,17H,4,8H2,1-3H3,(H,18,19)
InChIKeyKXTZUXNMPSJYEV-UHFFFAOYSA-N
MW293.32 g/mol
LogP2.15
Rot. Bonds5

About 4-(3-ethyl-2-oxo-1,3-benzoxazol-6-yl)-4-hydroxy-2,2-dimethylbutanoic acid

4-(3-ethyl-2-oxo-1,3-benzoxazol-6-yl)-4-hydroxy-2,2-dimethylbutanoic acid (PubChem CID 65297645) has the molecular formula C15H19NO5 and a molecular weight of 293.32 g/mol. Its IUPAC name is 4-(3-ethyl-2-oxo-1,3-benzoxazol-6-yl)-4-hydroxy-2,2-dimethylbutanoic acid.

Molecular Properties

Compound Name4-(3-ethyl-2-oxo-1,3-benzoxazol-6-yl)-4-hydroxy-2,2-dimethylbutanoic acid
PubChem CID65297645
Molecular FormulaC15H19NO5
Molecular Weight293.32 g/mol
Exact Mass293.13
IUPAC Name4-(3-ethyl-2-oxo-1,3-benzoxazol-6-yl)-4-hydroxy-2,2-dimethylbutanoic acid
SMILESCCn1c(=O)oc2cc(C(O)CC(C)(C)C(=O)O)ccc21
InChIInChI=1S/C15H19NO5/c1-4-16-10-6-5-9(7-12(10)21-14(16)20)11(17)8-15(2,3)13(18)19/h5-7,11,17H,4,8H2,1-3H3,(H,18,19)
InChIKeyKXTZUXNMPSJYEV-UHFFFAOYSA-N
XLogP2.15
TPSA92.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(3-ethyl-2-oxo-1,3-benzoxazol-6-yl)-4-hydroxy-2,2-dimethylbutanoic acid?
The IUPAC name of 4-(3-ethyl-2-oxo-1,3-benzoxazol-6-yl)-4-hydroxy-2,2-dimethylbutanoic acid (CID 65297645) is 4-(3-ethyl-2-oxo-1,3-benzoxazol-6-yl)-4-hydroxy-2,2-dimethylbutanoic acid.
What is the SMILES notation for 4-(3-ethyl-2-oxo-1,3-benzoxazol-6-yl)-4-hydroxy-2,2-dimethylbutanoic acid?
The canonical SMILES for 4-(3-ethyl-2-oxo-1,3-benzoxazol-6-yl)-4-hydroxy-2,2-dimethylbutanoic acid is CCn1c(=O)oc2cc(C(O)CC(C)(C)C(=O)O)ccc21.
What is the InChIKey of 4-(3-ethyl-2-oxo-1,3-benzoxazol-6-yl)-4-hydroxy-2,2-dimethylbutanoic acid?
The InChIKey is KXTZUXNMPSJYEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO5/c1-4-16-10-6-5-9(7-12(10)21-14(16)20)11(17)8-15(2,3)13(18)19/h5-7,11,17H,4,8H2,1-3H3,(H,18,19).
What are the key properties of 4-(3-ethyl-2-oxo-1,3-benzoxazol-6-yl)-4-hydroxy-2,2-dimethylbutanoic acid?
4-(3-ethyl-2-oxo-1,3-benzoxazol-6-yl)-4-hydroxy-2,2-dimethylbutanoic acid has a molecular weight of 293.32 g/mol, XLogP of 2.15, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethyl-2-oxo-1,3-benzoxazol-6-yl)-4-hydroxy-2,2-dimethylbutanoic acid is sourced from PubChem (CID 65297645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).