ethyl 3-(5-methyl-4-oxo-3,1-benzoxazin-2-yl)propanoate

C14H15NO4 — CID 139671320

IUPACethyl 3-(5-methyl-4-oxo-3,1-benzoxazin-2-yl)propanoate
SMILESCCOC(=O)CCc1nc2cccc(C)c2c(=O)o1
InChIInChI=1S/C14H15NO4/c1-3-18-12(16)8-7-11-15-10-6-4-5-9(2)13(10)14(17)19-11/h4-6H,3,7-8H2,1-2H3
InChIKeyQNZQYCJEEXEZEB-UHFFFAOYSA-N
MW261.28 g/mol
LogP1.99
Rot. Bonds4

About ethyl 3-(5-methyl-4-oxo-3,1-benzoxazin-2-yl)propanoate

ethyl 3-(5-methyl-4-oxo-3,1-benzoxazin-2-yl)propanoate (PubChem CID 139671320) has the molecular formula C14H15NO4 and a molecular weight of 261.28 g/mol. Its IUPAC name is ethyl 3-(5-methyl-4-oxo-3,1-benzoxazin-2-yl)propanoate.

Molecular Properties

Compound Nameethyl 3-(5-methyl-4-oxo-3,1-benzoxazin-2-yl)propanoate
PubChem CID139671320
Molecular FormulaC14H15NO4
Molecular Weight261.28 g/mol
Exact Mass261.10
IUPAC Nameethyl 3-(5-methyl-4-oxo-3,1-benzoxazin-2-yl)propanoate
SMILESCCOC(=O)CCc1nc2cccc(C)c2c(=O)o1
InChIInChI=1S/C14H15NO4/c1-3-18-12(16)8-7-11-15-10-6-4-5-9(2)13(10)14(17)19-11/h4-6H,3,7-8H2,1-2H3
InChIKeyQNZQYCJEEXEZEB-UHFFFAOYSA-N
XLogP1.99
TPSA69.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

phenyl 2-[(5-methyl-4-oxo-3,1-benzoxazin-2-yl)amino]acetate
CID 57207206
ethyl 2-(7-hydroxy-1,3-benzoxazol-2-yl)acetate
CID 102591089
ethyl 5-chloro-4-(3-ethoxy-3-oxopropyl)-2-methylquinoline-3-carboxylate
CID 167448688
ethyl 3-[3-(3-ethoxy-3-oxopropyl)phenyl]propanoate
CID 69039070
ethyl 3-(4-formyl-5-hydroxy-1,3-benzoxazol-2-yl)propanoate;ethyl 3-(5-hydroxy-1,3-benzoxazol-2-yl)propanoate;methane
CID 158954583
ethyl 4-amino-2,5-dimethylquinoline-3-carboxylate
CID 66746516
2-[2-(3-aminooxy-3-ethylpentoxy)-2-ethylbutoxy]-5-methyl-3,1-benzoxazin-4-one
CID 142049158
ethyl 5-(7-methyl-1-benzofuran-2-yl)-4-oxopentanoate
CID 114733054
tert-butyl 3-(1,3-benzoxazol-2-yl)propanoate
CID 10263988
2-[2-(3-ethoxy-3-oxopropyl)-6-methylphenyl]acetic acid
CID 134614862
ethyl 4-(3-ethoxy-3-oxopropyl)-2-methyl-5-nitroquinoline-3-carboxylate
CID 167448645
ethyl 2-[7-(trifluoromethyl)-1,3-benzoxazol-2-yl]acetate
CID 68637594

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(5-methyl-4-oxo-3,1-benzoxazin-2-yl)propanoate?
The IUPAC name of ethyl 3-(5-methyl-4-oxo-3,1-benzoxazin-2-yl)propanoate (CID 139671320) is ethyl 3-(5-methyl-4-oxo-3,1-benzoxazin-2-yl)propanoate.
What is the SMILES notation for ethyl 3-(5-methyl-4-oxo-3,1-benzoxazin-2-yl)propanoate?
The canonical SMILES for ethyl 3-(5-methyl-4-oxo-3,1-benzoxazin-2-yl)propanoate is CCOC(=O)CCc1nc2cccc(C)c2c(=O)o1.
What is the InChIKey of ethyl 3-(5-methyl-4-oxo-3,1-benzoxazin-2-yl)propanoate?
The InChIKey is QNZQYCJEEXEZEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO4/c1-3-18-12(16)8-7-11-15-10-6-4-5-9(2)13(10)14(17)19-11/h4-6H,3,7-8H2,1-2H3.
What are the key properties of ethyl 3-(5-methyl-4-oxo-3,1-benzoxazin-2-yl)propanoate?
ethyl 3-(5-methyl-4-oxo-3,1-benzoxazin-2-yl)propanoate has a molecular weight of 261.28 g/mol, XLogP of 1.99, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(5-methyl-4-oxo-3,1-benzoxazin-2-yl)propanoate is sourced from PubChem (CID 139671320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).