methyl 2-amino-2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)acetate

C12H14N2O4 — CID 116856936

IUPACmethyl 2-amino-2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)acetate
SMILESCOC(=O)C(N)c1ccc2c(c1)N(C)C(=O)CO2
InChIInChI=1S/C12H14N2O4/c1-14-8-5-7(11(13)12(16)17-2)3-4-9(8)18-6-10(14)15/h3-5,11H,6,13H2,1-2H3
InChIKeyQVBYQCZFLNBQBM-UHFFFAOYSA-N
MW250.25 g/mol
LogP0.21
Rot. Bonds2

About methyl 2-amino-2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)acetate

methyl 2-amino-2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)acetate (PubChem CID 116856936) has the molecular formula C12H14N2O4 and a molecular weight of 250.25 g/mol. Its IUPAC name is methyl 2-amino-2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)acetate.

Molecular Properties

Compound Namemethyl 2-amino-2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)acetate
PubChem CID116856936
Molecular FormulaC12H14N2O4
Molecular Weight250.25 g/mol
Exact Mass250.10
IUPAC Namemethyl 2-amino-2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)acetate
SMILESCOC(=O)C(N)c1ccc2c(c1)N(C)C(=O)CO2
InChIInChI=1S/C12H14N2O4/c1-14-8-5-7(11(13)12(16)17-2)3-4-9(8)18-6-10(14)15/h3-5,11H,6,13H2,1-2H3
InChIKeyQVBYQCZFLNBQBM-UHFFFAOYSA-N
XLogP0.21
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 50.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butanoate
CID 116964415
6-(1-amino-2-hydroxypropyl)-4-methyl-1,4-benzoxazin-3-one
CID 116859583
ethyl 2-hydroxy-2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)acetate
CID 117416741
6-(1,2-diaminoethyl)-4-methyl-1,4-benzoxazin-3-one
CID 116855498
2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)propanoic acid
CID 82496514
6-(2-amino-1-hydroxy-2-methylpropyl)-4-methyl-1,4-benzoxazin-3-one
CID 116836099
6-[3-amino-1-(methylamino)butyl]-4-methyl-1,4-benzoxazin-3-one
CID 116948897
4-methyl-6-[3-methyl-1-(methylamino)butan-2-yl]-1,4-benzoxazin-3-one
CID 116964341
6-[1-amino-2-(cyclopropylamino)ethyl]-4-methyl-1,4-benzoxazin-3-one
CID 116935208
6-[dimethylamino(sulfanyl)methyl]-4-methyl-1,4-benzoxazin-3-one
CID 116909435
4-methyl-3-oxo-1,4-benzoxazine-6-carboxamide
CID 82492126
6-(1,4-diamino-2-methylbutyl)-4-methyl-1,4-benzoxazin-3-one
CID 116934050

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)acetate?
The IUPAC name of methyl 2-amino-2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)acetate (CID 116856936) is methyl 2-amino-2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)acetate.
What is the SMILES notation for methyl 2-amino-2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)acetate?
The canonical SMILES for methyl 2-amino-2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)acetate is COC(=O)C(N)c1ccc2c(c1)N(C)C(=O)CO2.
What is the InChIKey of methyl 2-amino-2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)acetate?
The InChIKey is QVBYQCZFLNBQBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4/c1-14-8-5-7(11(13)12(16)17-2)3-4-9(8)18-6-10(14)15/h3-5,11H,6,13H2,1-2H3.
What are the key properties of methyl 2-amino-2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)acetate?
methyl 2-amino-2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)acetate has a molecular weight of 250.25 g/mol, XLogP of 0.21, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)acetate is sourced from PubChem (CID 116856936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).