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

C13H15NO5 — CID 117416741

IUPACethyl 2-hydroxy-2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)acetate
SMILESCCOC(=O)C(O)c1ccc2c(c1)N(C)C(=O)CO2
InChIInChI=1S/C13H15NO5/c1-3-18-13(17)12(16)8-4-5-10-9(6-8)14(2)11(15)7-19-10/h4-6,12,16H,3,7H2,1-2H3
InChIKeyDEVWLYVSSXUOFR-UHFFFAOYSA-N
MW265.26 g/mol
LogP0.64
Rot. Bonds3

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

ethyl 2-hydroxy-2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)acetate (PubChem CID 117416741) has the molecular formula C13H15NO5 and a molecular weight of 265.26 g/mol. Its IUPAC name is ethyl 2-hydroxy-2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)acetate.

Molecular Properties

Compound Nameethyl 2-hydroxy-2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)acetate
PubChem CID117416741
Molecular FormulaC13H15NO5
Molecular Weight265.26 g/mol
Exact Mass265.10
IUPAC Nameethyl 2-hydroxy-2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)acetate
SMILESCCOC(=O)C(O)c1ccc2c(c1)N(C)C(=O)CO2
InChIInChI=1S/C13H15NO5/c1-3-18-13(17)12(16)8-4-5-10-9(6-8)14(2)11(15)7-19-10/h4-6,12,16H,3,7H2,1-2H3
InChIKeyDEVWLYVSSXUOFR-UHFFFAOYSA-N
XLogP0.64
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.26
LogP ≤ 50.64
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
methyl 2-amino-2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)acetate
CID 116856936
6-(2-amino-1-hydroxy-2-methylpropyl)-4-methyl-1,4-benzoxazin-3-one
CID 116836099
6-(1-amino-2-hydroxypropyl)-4-methyl-1,4-benzoxazin-3-one
CID 116859583
2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)propanoic acid
CID 82496514
6-(1,2-diaminoethyl)-4-methyl-1,4-benzoxazin-3-one
CID 116855498
4-methyl-6-[1-(methylamino)butan-2-yl]-1,4-benzoxazin-3-one
CID 116964717
4-methyl-6-[3-methyl-1-(methylamino)butan-2-yl]-1,4-benzoxazin-3-one
CID 116964341
6-[1-hydroxy-2-[2-hydroxyethyl(methyl)amino]ethyl]-4-methyl-1,4-benzoxazin-3-one
CID 82216223
2-[amino-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)methyl]butanenitrile
CID 116946210
6-[3-[ethyl(2-hydroxyethyl)amino]-1-hydroxypropyl]-4-methyl-1,4-benzoxazin-3-one
CID 110830595
2-amino-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)pentanamide;hydrochloride
CID 119322353

Frequently Asked Questions

What is the IUPAC name of ethyl 2-hydroxy-2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)acetate?
The IUPAC name of ethyl 2-hydroxy-2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)acetate (CID 117416741) is ethyl 2-hydroxy-2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)acetate.
What is the SMILES notation for ethyl 2-hydroxy-2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)acetate?
The canonical SMILES for ethyl 2-hydroxy-2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)acetate is CCOC(=O)C(O)c1ccc2c(c1)N(C)C(=O)CO2.
What is the InChIKey of ethyl 2-hydroxy-2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)acetate?
The InChIKey is DEVWLYVSSXUOFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO5/c1-3-18-13(17)12(16)8-4-5-10-9(6-8)14(2)11(15)7-19-10/h4-6,12,16H,3,7H2,1-2H3.
What are the key properties of ethyl 2-hydroxy-2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)acetate?
ethyl 2-hydroxy-2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)acetate has a molecular weight of 265.26 g/mol, XLogP of 0.64, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-hydroxy-2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)acetate is sourced from PubChem (CID 117416741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).