3-methyl-2-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)butanoic acid

C14H17NO4 — CID 82485901

IUPAC3-methyl-2-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)butanoic acid
SMILESCC1Oc2ccc(C(C(=O)O)C(C)C)cc2NC1=O
InChIInChI=1S/C14H17NO4/c1-7(2)12(14(17)18)9-4-5-11-10(6-9)15-13(16)8(3)19-11/h4-8,12H,1-3H3,(H,15,16)(H,17,18)
InChIKeyMKYAENZAUUFHMF-UHFFFAOYSA-N
MW263.29 g/mol
LogP2.23
Rot. Bonds3

About 3-methyl-2-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)butanoic acid

3-methyl-2-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)butanoic acid (PubChem CID 82485901) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is 3-methyl-2-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)butanoic acid.

Molecular Properties

Compound Name3-methyl-2-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)butanoic acid
PubChem CID82485901
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Name3-methyl-2-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)butanoic acid
SMILESCC1Oc2ccc(C(C(=O)O)C(C)C)cc2NC1=O
InChIInChI=1S/C14H17NO4/c1-7(2)12(14(17)18)9-4-5-11-10(6-9)15-13(16)8(3)19-11/h4-8,12H,1-3H3,(H,15,16)(H,17,18)
InChIKeyMKYAENZAUUFHMF-UHFFFAOYSA-N
XLogP2.23
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

6-[dimethylamino(hydroxy)methyl]-2-methyl-4H-1,4-benzoxazin-3-one
CID 116909591
(2S)-2-(4-chlorophenyl)-3-methyl-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]butanamide
CID 9145300
6-(1-hydroxypropyl)-2-methyl-4H-1,4-benzoxazin-3-one
CID 22623043
2-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]acetic acid
CID 96672277
6-[(1R)-1-hydroxypropyl]-2-methyl-4H-1,4-benzoxazin-3-one
CID 82758141
6-(1-amino-3-oxobutyl)-2-methyl-4H-1,4-benzoxazin-3-one
CID 116940571
(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)carbamic acid
CID 115170648
1-methyl-1-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)urea
CID 115168250
6-(1,2-diamino-2-methylpropyl)-2-methyl-4H-1,4-benzoxazin-3-one
CID 116932657
6-[1-(dimethylamino)-3-hydroxypropyl]-2-methyl-4H-1,4-benzoxazin-3-one
CID 116907684
6-[2-(diethylamino)-1-hydroxyethyl]-2-methyl-4H-1,4-benzoxazin-3-one
CID 82216201
2-amino-3-methyl-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)butanamide;hydrochloride
CID 119273978

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)butanoic acid?
The IUPAC name of 3-methyl-2-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)butanoic acid (CID 82485901) is 3-methyl-2-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)butanoic acid.
What is the SMILES notation for 3-methyl-2-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)butanoic acid?
The canonical SMILES for 3-methyl-2-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)butanoic acid is CC1Oc2ccc(C(C(=O)O)C(C)C)cc2NC1=O.
What is the InChIKey of 3-methyl-2-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)butanoic acid?
The InChIKey is MKYAENZAUUFHMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4/c1-7(2)12(14(17)18)9-4-5-11-10(6-9)15-13(16)8(3)19-11/h4-8,12H,1-3H3,(H,15,16)(H,17,18).
What are the key properties of 3-methyl-2-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)butanoic acid?
3-methyl-2-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)butanoic acid has a molecular weight of 263.29 g/mol, XLogP of 2.23, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)butanoic acid is sourced from PubChem (CID 82485901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).