3-methyl-4-(2-methyl-3-oxo-4-propan-2-yl-1,4-benzoxazin-6-yl)-4-oxobutanoic acid

C17H21NO5 — CID 15035912

IUPAC3-methyl-4-(2-methyl-3-oxo-4-propan-2-yl-1,4-benzoxazin-6-yl)-4-oxobutanoic acid
SMILESCC(CC(=O)O)C(=O)c1ccc2c(c1)N(C(C)C)C(=O)C(C)O2
InChIInChI=1S/C17H21NO5/c1-9(2)18-13-8-12(16(21)10(3)7-15(19)20)5-6-14(13)23-11(4)17(18)22/h5-6,8-11H,7H2,1-4H3,(H,19,20)
InChIKeyCFVQCZGGNVDPJG-UHFFFAOYSA-N
MW319.36 g/mol
LogP2.50
Rot. Bonds5

About 3-methyl-4-(2-methyl-3-oxo-4-propan-2-yl-1,4-benzoxazin-6-yl)-4-oxobutanoic acid

3-methyl-4-(2-methyl-3-oxo-4-propan-2-yl-1,4-benzoxazin-6-yl)-4-oxobutanoic acid (PubChem CID 15035912) has the molecular formula C17H21NO5 and a molecular weight of 319.36 g/mol. Its IUPAC name is 3-methyl-4-(2-methyl-3-oxo-4-propan-2-yl-1,4-benzoxazin-6-yl)-4-oxobutanoic acid.

Molecular Properties

Compound Name3-methyl-4-(2-methyl-3-oxo-4-propan-2-yl-1,4-benzoxazin-6-yl)-4-oxobutanoic acid
PubChem CID15035912
Molecular FormulaC17H21NO5
Molecular Weight319.36 g/mol
Exact Mass319.14
IUPAC Name3-methyl-4-(2-methyl-3-oxo-4-propan-2-yl-1,4-benzoxazin-6-yl)-4-oxobutanoic acid
SMILESCC(CC(=O)O)C(=O)c1ccc2c(c1)N(C(C)C)C(=O)C(C)O2
InChIInChI=1S/C17H21NO5/c1-9(2)18-13-8-12(16(21)10(3)7-15(19)20)5-6-14(13)23-11(4)17(18)22/h5-6,8-11H,7H2,1-4H3,(H,19,20)
InChIKeyCFVQCZGGNVDPJG-UHFFFAOYSA-N
XLogP2.50
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(2-methyl-3-oxo-4-propan-2-yl-1,4-benzoxazin-6-yl)-4-oxobutanoic acid?
The IUPAC name of 3-methyl-4-(2-methyl-3-oxo-4-propan-2-yl-1,4-benzoxazin-6-yl)-4-oxobutanoic acid (CID 15035912) is 3-methyl-4-(2-methyl-3-oxo-4-propan-2-yl-1,4-benzoxazin-6-yl)-4-oxobutanoic acid.
What is the SMILES notation for 3-methyl-4-(2-methyl-3-oxo-4-propan-2-yl-1,4-benzoxazin-6-yl)-4-oxobutanoic acid?
The canonical SMILES for 3-methyl-4-(2-methyl-3-oxo-4-propan-2-yl-1,4-benzoxazin-6-yl)-4-oxobutanoic acid is CC(CC(=O)O)C(=O)c1ccc2c(c1)N(C(C)C)C(=O)C(C)O2.
What is the InChIKey of 3-methyl-4-(2-methyl-3-oxo-4-propan-2-yl-1,4-benzoxazin-6-yl)-4-oxobutanoic acid?
The InChIKey is CFVQCZGGNVDPJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO5/c1-9(2)18-13-8-12(16(21)10(3)7-15(19)20)5-6-14(13)23-11(4)17(18)22/h5-6,8-11H,7H2,1-4H3,(H,19,20).
What are the key properties of 3-methyl-4-(2-methyl-3-oxo-4-propan-2-yl-1,4-benzoxazin-6-yl)-4-oxobutanoic acid?
3-methyl-4-(2-methyl-3-oxo-4-propan-2-yl-1,4-benzoxazin-6-yl)-4-oxobutanoic acid has a molecular weight of 319.36 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(2-methyl-3-oxo-4-propan-2-yl-1,4-benzoxazin-6-yl)-4-oxobutanoic acid is sourced from PubChem (CID 15035912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).