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

C14H17NO4 — CID 116964415

IUPACmethyl 2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butanoate
SMILESCCC(C(=O)OC)c1ccc2c(c1)N(C)C(=O)CO2
InChIInChI=1S/C14H17NO4/c1-4-10(14(17)18-3)9-5-6-12-11(7-9)15(2)13(16)8-19-12/h5-7,10H,4,8H2,1-3H3
InChIKeyAWPUIKWZXMVFRM-UHFFFAOYSA-N
MW263.29 g/mol
LogP1.71
Rot. Bonds3

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

methyl 2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butanoate (PubChem CID 116964415) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is methyl 2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butanoate.

Molecular Properties

Compound Namemethyl 2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butanoate
PubChem CID116964415
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Namemethyl 2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butanoate
SMILESCCC(C(=O)OC)c1ccc2c(c1)N(C)C(=O)CO2
InChIInChI=1S/C14H17NO4/c1-4-10(14(17)18-3)9-5-6-12-11(7-9)15(2)13(16)8-19-12/h5-7,10H,4,8H2,1-3H3
InChIKeyAWPUIKWZXMVFRM-UHFFFAOYSA-N
XLogP1.71
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-amino-2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)acetate
CID 116856936
ethyl 2-hydroxy-2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)acetate
CID 117416741
4-methyl-6-[1-(methylamino)butan-2-yl]-1,4-benzoxazin-3-one
CID 116964717
methyl 2-(3-oxo-4H-1,4-benzoxazin-6-yl)butanoate
CID 116964414
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-(1-amino-2-hydroxypropyl)-4-methyl-1,4-benzoxazin-3-one
CID 116859583
2-[amino-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)methyl]butanenitrile
CID 116946210
6-[1,2-bis(methylamino)ethyl]-4-methyl-1,4-benzoxazin-3-one
CID 116947950
6-[3-amino-1-(methylamino)butyl]-4-methyl-1,4-benzoxazin-3-one
CID 116948897
N-butan-2-yl-2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)acetamide
CID 110770380

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butanoate?
The IUPAC name of methyl 2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butanoate (CID 116964415) is methyl 2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butanoate.
What is the SMILES notation for methyl 2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butanoate?
The canonical SMILES for methyl 2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butanoate is CCC(C(=O)OC)c1ccc2c(c1)N(C)C(=O)CO2.
What is the InChIKey of methyl 2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butanoate?
The InChIKey is AWPUIKWZXMVFRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4/c1-4-10(14(17)18-3)9-5-6-12-11(7-9)15(2)13(16)8-19-12/h5-7,10H,4,8H2,1-3H3.
What are the key properties of methyl 2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butanoate?
methyl 2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butanoate has a molecular weight of 263.29 g/mol, XLogP of 1.71, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butanoate is sourced from PubChem (CID 116964415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).