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

C13H16N2O4 — CID 82316757

IUPACmethyl 3-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)amino]propanoate
SMILESCOC(=O)CCNc1ccc2c(c1)N(C)C(=O)CO2
InChIInChI=1S/C13H16N2O4/c1-15-10-7-9(14-6-5-13(17)18-2)3-4-11(10)19-8-12(15)16/h3-4,7,14H,5-6,8H2,1-2H3
InChIKeyKPXZDIIWKNTQLA-UHFFFAOYSA-N
MW264.28 g/mol
LogP1.02
Rot. Bonds4

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

methyl 3-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)amino]propanoate (PubChem CID 82316757) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is methyl 3-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)amino]propanoate
PubChem CID82316757
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC Namemethyl 3-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)amino]propanoate
SMILESCOC(=O)CCNc1ccc2c(c1)N(C)C(=O)CO2
InChIInChI=1S/C13H16N2O4/c1-15-10-7-9(14-6-5-13(17)18-2)3-4-11(10)19-8-12(15)16/h3-4,7,14H,5-6,8H2,1-2H3
InChIKeyKPXZDIIWKNTQLA-UHFFFAOYSA-N
XLogP1.02
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

6-(2-methoxyethylamino)-4-methyl-1,4-benzoxazin-3-one
CID 82496765
6-[(4-amino-3-methylbutyl)amino]-4-methyl-1,4-benzoxazin-3-one
CID 115202971
6-(2,3-diaminopropylamino)-4-methyl-1,4-benzoxazin-3-one
CID 115119417
4-hydroxy-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butanamide
CID 115162804
6-[2-(hydroxymethyl)butylamino]-4-methyl-1,4-benzoxazin-3-one
CID 115250542
4-amino-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butanamide
CID 82501321
7-(2-methoxyethylamino)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
CID 82499150
tert-butyl N-[2-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)carbamothioylamino]ethyl]carbamate
CID 84554050
methyl 4-(4,7-dimethyl-3-oxo-1,4-benzoxazin-6-yl)-4-oxobutanoate
CID 15035906
3-(2-methoxyphenyl)-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)propanamide
CID 110778123
6-hydroperoxy-4-methyl-1,4-benzoxazin-3-one
CID 118920596
N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-2-(4-methylphenyl)acetamide
CID 110778134

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)amino]propanoate?
The IUPAC name of methyl 3-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)amino]propanoate (CID 82316757) is methyl 3-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)amino]propanoate.
What is the SMILES notation for methyl 3-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)amino]propanoate?
The canonical SMILES for methyl 3-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)amino]propanoate is COC(=O)CCNc1ccc2c(c1)N(C)C(=O)CO2.
What is the InChIKey of methyl 3-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)amino]propanoate?
The InChIKey is KPXZDIIWKNTQLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4/c1-15-10-7-9(14-6-5-13(17)18-2)3-4-11(10)19-8-12(15)16/h3-4,7,14H,5-6,8H2,1-2H3.
What are the key properties of methyl 3-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)amino]propanoate?
methyl 3-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)amino]propanoate has a molecular weight of 264.28 g/mol, XLogP of 1.02, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)amino]propanoate is sourced from PubChem (CID 82316757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).