methyl 2-hydroxy-3-[(1-methyl-2-oxo-4H-3,1-benzoxazin-6-yl)amino]propanoate

C13H16N2O5 — CID 68804542

IUPACmethyl 2-hydroxy-3-[(1-methyl-2-oxo-4H-3,1-benzoxazin-6-yl)amino]propanoate
SMILESCOC(=O)C(O)CNc1ccc2c(c1)COC(=O)N2C
InChIInChI=1S/C13H16N2O5/c1-15-10-4-3-9(5-8(10)7-20-13(15)18)14-6-11(16)12(17)19-2/h3-5,11,14,16H,6-7H2,1-2H3
InChIKeyIIVMMKRGPUFGHR-UHFFFAOYSA-N
MW280.28 g/mol
LogP0.72
Rot. Bonds4

About methyl 2-hydroxy-3-[(1-methyl-2-oxo-4H-3,1-benzoxazin-6-yl)amino]propanoate

methyl 2-hydroxy-3-[(1-methyl-2-oxo-4H-3,1-benzoxazin-6-yl)amino]propanoate (PubChem CID 68804542) has the molecular formula C13H16N2O5 and a molecular weight of 280.28 g/mol. Its IUPAC name is methyl 2-hydroxy-3-[(1-methyl-2-oxo-4H-3,1-benzoxazin-6-yl)amino]propanoate.

Molecular Properties

Compound Namemethyl 2-hydroxy-3-[(1-methyl-2-oxo-4H-3,1-benzoxazin-6-yl)amino]propanoate
PubChem CID68804542
Molecular FormulaC13H16N2O5
Molecular Weight280.28 g/mol
Exact Mass280.11
IUPAC Namemethyl 2-hydroxy-3-[(1-methyl-2-oxo-4H-3,1-benzoxazin-6-yl)amino]propanoate
SMILESCOC(=O)C(O)CNc1ccc2c(c1)COC(=O)N2C
InChIInChI=1S/C13H16N2O5/c1-15-10-4-3-9(5-8(10)7-20-13(15)18)14-6-11(16)12(17)19-2/h3-5,11,14,16H,6-7H2,1-2H3
InChIKeyIIVMMKRGPUFGHR-UHFFFAOYSA-N
XLogP0.72
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-hydroxy-3-[(1-methyl-2-oxo-4H-3,1-benzoxazin-6-yl)amino]propanoate?
The IUPAC name of methyl 2-hydroxy-3-[(1-methyl-2-oxo-4H-3,1-benzoxazin-6-yl)amino]propanoate (CID 68804542) is methyl 2-hydroxy-3-[(1-methyl-2-oxo-4H-3,1-benzoxazin-6-yl)amino]propanoate.
What is the SMILES notation for methyl 2-hydroxy-3-[(1-methyl-2-oxo-4H-3,1-benzoxazin-6-yl)amino]propanoate?
The canonical SMILES for methyl 2-hydroxy-3-[(1-methyl-2-oxo-4H-3,1-benzoxazin-6-yl)amino]propanoate is COC(=O)C(O)CNc1ccc2c(c1)COC(=O)N2C.
What is the InChIKey of methyl 2-hydroxy-3-[(1-methyl-2-oxo-4H-3,1-benzoxazin-6-yl)amino]propanoate?
The InChIKey is IIVMMKRGPUFGHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O5/c1-15-10-4-3-9(5-8(10)7-20-13(15)18)14-6-11(16)12(17)19-2/h3-5,11,14,16H,6-7H2,1-2H3.
What are the key properties of methyl 2-hydroxy-3-[(1-methyl-2-oxo-4H-3,1-benzoxazin-6-yl)amino]propanoate?
methyl 2-hydroxy-3-[(1-methyl-2-oxo-4H-3,1-benzoxazin-6-yl)amino]propanoate has a molecular weight of 280.28 g/mol, XLogP of 0.72, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hydroxy-3-[(1-methyl-2-oxo-4H-3,1-benzoxazin-6-yl)amino]propanoate is sourced from PubChem (CID 68804542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).