2-methyl-2-(3-oxo-1,4-benzoxazin-4-yl)propanoic acid

C12H13NO4 — CID 114992061

IUPAC2-methyl-2-(3-oxo-1,4-benzoxazin-4-yl)propanoic acid
SMILESCC(C)(C(=O)O)N1C(=O)COc2ccccc21
InChIInChI=1S/C12H13NO4/c1-12(2,11(15)16)13-8-5-3-4-6-9(8)17-7-10(13)14/h3-6H,7H2,1-2H3,(H,15,16)
InChIKeyPZBFOAVSWHNBDE-UHFFFAOYSA-N
MW235.24 g/mol
LogP1.28
Rot. Bonds2

About 2-methyl-2-(3-oxo-1,4-benzoxazin-4-yl)propanoic acid

2-methyl-2-(3-oxo-1,4-benzoxazin-4-yl)propanoic acid (PubChem CID 114992061) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is 2-methyl-2-(3-oxo-1,4-benzoxazin-4-yl)propanoic acid.

Molecular Properties

Compound Name2-methyl-2-(3-oxo-1,4-benzoxazin-4-yl)propanoic acid
PubChem CID114992061
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Name2-methyl-2-(3-oxo-1,4-benzoxazin-4-yl)propanoic acid
SMILESCC(C)(C(=O)O)N1C(=O)COc2ccccc21
InChIInChI=1S/C12H13NO4/c1-12(2,11(15)16)13-8-5-3-4-6-9(8)17-7-10(13)14/h3-6H,7H2,1-2H3,(H,15,16)
InChIKeyPZBFOAVSWHNBDE-UHFFFAOYSA-N
XLogP1.28
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-propanoyl-1,4-benzoxazin-3-one
CID 18325679
ethane;4-methyl-1,4-benzoxazin-3-one
CID 91027337
2,2-dimethyl-3-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoylamino]propanoic acid
CID 119249168
2-[methyl-[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]acetic acid
CID 119137153
4-piperidin-4-yl-1,4-benzoxazin-3-one;2,2,2-trifluoroacetic acid
CID 22380580
2-(3,5-dioxomorpholin-4-yl)-2-methylpropanoic acid
CID 61327767
2-fluoro-2-(3-oxo-1,4-benzoxazin-4-yl)acetic acid
CID 81297577
4-methyl-4-[[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]pentanoic acid
CID 119203630
(2S)-2-(3-oxo-1,4-benzoxazin-4-yl)-N'-[(2S)-2-(3-oxo-1,4-benzoxazin-4-yl)propanoyl]propanehydrazide
CID 40963421
methanol;4-propyl-1,4-benzoxazin-3-one
CID 91005222
N-(4-tert-butylphenyl)-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 8779827
4-(5-hydroxypentyl)-1,4-benzoxazin-3-one
CID 62229355

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(3-oxo-1,4-benzoxazin-4-yl)propanoic acid?
The IUPAC name of 2-methyl-2-(3-oxo-1,4-benzoxazin-4-yl)propanoic acid (CID 114992061) is 2-methyl-2-(3-oxo-1,4-benzoxazin-4-yl)propanoic acid.
What is the SMILES notation for 2-methyl-2-(3-oxo-1,4-benzoxazin-4-yl)propanoic acid?
The canonical SMILES for 2-methyl-2-(3-oxo-1,4-benzoxazin-4-yl)propanoic acid is CC(C)(C(=O)O)N1C(=O)COc2ccccc21.
What is the InChIKey of 2-methyl-2-(3-oxo-1,4-benzoxazin-4-yl)propanoic acid?
The InChIKey is PZBFOAVSWHNBDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4/c1-12(2,11(15)16)13-8-5-3-4-6-9(8)17-7-10(13)14/h3-6H,7H2,1-2H3,(H,15,16).
What are the key properties of 2-methyl-2-(3-oxo-1,4-benzoxazin-4-yl)propanoic acid?
2-methyl-2-(3-oxo-1,4-benzoxazin-4-yl)propanoic acid has a molecular weight of 235.24 g/mol, XLogP of 1.28, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(3-oxo-1,4-benzoxazin-4-yl)propanoic acid is sourced from PubChem (CID 114992061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).