3-methyl-4-(6-methyl-3,4-dihydro-2H-1,4-benzoxazin-8-yl)-4-oxobutanoic acid

C14H17NO4 — CID 70059674

IUPAC3-methyl-4-(6-methyl-3,4-dihydro-2H-1,4-benzoxazin-8-yl)-4-oxobutanoic acid
SMILESCc1cc2c(c(C(=O)C(C)CC(=O)O)c1)OCCN2
InChIInChI=1S/C14H17NO4/c1-8-5-10(13(18)9(2)7-12(16)17)14-11(6-8)15-3-4-19-14/h5-6,9,15H,3-4,7H2,1-2H3,(H,16,17)
InChIKeyAKUFWSZAHIFQQP-UHFFFAOYSA-N
MW263.29 g/mol
LogP2.09
Rot. Bonds4

About 3-methyl-4-(6-methyl-3,4-dihydro-2H-1,4-benzoxazin-8-yl)-4-oxobutanoic acid

3-methyl-4-(6-methyl-3,4-dihydro-2H-1,4-benzoxazin-8-yl)-4-oxobutanoic acid (PubChem CID 70059674) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is 3-methyl-4-(6-methyl-3,4-dihydro-2H-1,4-benzoxazin-8-yl)-4-oxobutanoic acid.

Molecular Properties

Compound Name3-methyl-4-(6-methyl-3,4-dihydro-2H-1,4-benzoxazin-8-yl)-4-oxobutanoic acid
PubChem CID70059674
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Name3-methyl-4-(6-methyl-3,4-dihydro-2H-1,4-benzoxazin-8-yl)-4-oxobutanoic acid
SMILESCc1cc2c(c(C(=O)C(C)CC(=O)O)c1)OCCN2
InChIInChI=1S/C14H17NO4/c1-8-5-10(13(18)9(2)7-12(16)17)14-11(6-8)15-3-4-19-14/h5-6,9,15H,3-4,7H2,1-2H3,(H,16,17)
InChIKeyAKUFWSZAHIFQQP-UHFFFAOYSA-N
XLogP2.09
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(6-methyl-3,4-dihydro-2H-1,4-benzoxazin-8-yl)-4-oxobutanoic acid?
The IUPAC name of 3-methyl-4-(6-methyl-3,4-dihydro-2H-1,4-benzoxazin-8-yl)-4-oxobutanoic acid (CID 70059674) is 3-methyl-4-(6-methyl-3,4-dihydro-2H-1,4-benzoxazin-8-yl)-4-oxobutanoic acid.
What is the SMILES notation for 3-methyl-4-(6-methyl-3,4-dihydro-2H-1,4-benzoxazin-8-yl)-4-oxobutanoic acid?
The canonical SMILES for 3-methyl-4-(6-methyl-3,4-dihydro-2H-1,4-benzoxazin-8-yl)-4-oxobutanoic acid is Cc1cc2c(c(C(=O)C(C)CC(=O)O)c1)OCCN2.
What is the InChIKey of 3-methyl-4-(6-methyl-3,4-dihydro-2H-1,4-benzoxazin-8-yl)-4-oxobutanoic acid?
The InChIKey is AKUFWSZAHIFQQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4/c1-8-5-10(13(18)9(2)7-12(16)17)14-11(6-8)15-3-4-19-14/h5-6,9,15H,3-4,7H2,1-2H3,(H,16,17).
What are the key properties of 3-methyl-4-(6-methyl-3,4-dihydro-2H-1,4-benzoxazin-8-yl)-4-oxobutanoic acid?
3-methyl-4-(6-methyl-3,4-dihydro-2H-1,4-benzoxazin-8-yl)-4-oxobutanoic acid has a molecular weight of 263.29 g/mol, XLogP of 2.09, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(6-methyl-3,4-dihydro-2H-1,4-benzoxazin-8-yl)-4-oxobutanoic acid is sourced from PubChem (CID 70059674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).