3-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoic acid

C16H19NO5 — CID 82019467

IUPAC3-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoic acid
SMILESCCCC(=O)c1ccc2c(c1)N(CCC(=O)O)C(=O)C(C)O2
InChIInChI=1S/C16H19NO5/c1-3-4-13(18)11-5-6-14-12(9-11)17(8-7-15(19)20)16(21)10(2)22-14/h5-6,9-10H,3-4,7-8H2,1-2H3,(H,19,20)
InChIKeyWOSIZVXIQTWGBL-UHFFFAOYSA-N
MW305.33 g/mol
LogP2.26
Rot. Bonds6

About 3-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoic acid

3-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoic acid (PubChem CID 82019467) has the molecular formula C16H19NO5 and a molecular weight of 305.33 g/mol. Its IUPAC name is 3-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoic acid.

Molecular Properties

Compound Name3-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoic acid
PubChem CID82019467
Molecular FormulaC16H19NO5
Molecular Weight305.33 g/mol
Exact Mass305.13
IUPAC Name3-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoic acid
SMILESCCCC(=O)c1ccc2c(c1)N(CCC(=O)O)C(=O)C(C)O2
InChIInChI=1S/C16H19NO5/c1-3-4-13(18)11-5-6-14-12(9-11)17(8-7-15(19)20)16(21)10(2)22-14/h5-6,9-10H,3-4,7-8H2,1-2H3,(H,19,20)
InChIKeyWOSIZVXIQTWGBL-UHFFFAOYSA-N
XLogP2.26
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-butanoyl-2-methyl-4-propyl-1,4-benzoxazin-3-one
CID 82019477
4-[4-(2-hydroxyethyl)-2-methyl-3-oxo-1,4-benzoxazin-6-yl]-4-oxobutanoic acid
CID 82026275
3-[[2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]-propylamino]propanoic acid
CID 84568993
3-(2,6-dimethyl-3-oxo-1,4-benzoxazin-4-yl)propanoic acid
CID 4083989
2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-methoxy-N-methylacetamide
CID 84568995
4-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-6-butanoyl-2-methyl-1,4-benzoxazin-3-one
CID 84568566
2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(4-methylpiperazin-1-yl)acetamide
CID 84566444
2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N,N-bis(prop-2-enyl)acetamide
CID 84568556
2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-butyl-N-ethylacetamide
CID 84568543
2-[[2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]-3-hydroxybutanoic acid
CID 84566414
2-[6-(2-chloroacetyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetic acid
CID 82019444
2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-cycloheptylacetamide
CID 84566375

Frequently Asked Questions

What is the IUPAC name of 3-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoic acid?
The IUPAC name of 3-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoic acid (CID 82019467) is 3-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoic acid.
What is the SMILES notation for 3-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoic acid?
The canonical SMILES for 3-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoic acid is CCCC(=O)c1ccc2c(c1)N(CCC(=O)O)C(=O)C(C)O2.
What is the InChIKey of 3-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoic acid?
The InChIKey is WOSIZVXIQTWGBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO5/c1-3-4-13(18)11-5-6-14-12(9-11)17(8-7-15(19)20)16(21)10(2)22-14/h5-6,9-10H,3-4,7-8H2,1-2H3,(H,19,20).
What are the key properties of 3-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoic acid?
3-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoic acid has a molecular weight of 305.33 g/mol, XLogP of 2.26, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoic acid is sourced from PubChem (CID 82019467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).