propan-2-yl 2-(6-acetyl-3-oxo-1,4-benzoxazin-4-yl)propanoate

C16H19NO5 — CID 82019545

IUPACpropan-2-yl 2-(6-acetyl-3-oxo-1,4-benzoxazin-4-yl)propanoate
SMILESCC(=O)c1ccc2c(c1)N(C(C)C(=O)OC(C)C)C(=O)CO2
InChIInChI=1S/C16H19NO5/c1-9(2)22-16(20)10(3)17-13-7-12(11(4)18)5-6-14(13)21-8-15(17)19/h5-7,9-10H,8H2,1-4H3
InChIKeyINMOHWPRJVGJLT-UHFFFAOYSA-N
MW305.33 g/mol
LogP1.95
Rot. Bonds4

About propan-2-yl 2-(6-acetyl-3-oxo-1,4-benzoxazin-4-yl)propanoate

propan-2-yl 2-(6-acetyl-3-oxo-1,4-benzoxazin-4-yl)propanoate (PubChem CID 82019545) has the molecular formula C16H19NO5 and a molecular weight of 305.33 g/mol. Its IUPAC name is propan-2-yl 2-(6-acetyl-3-oxo-1,4-benzoxazin-4-yl)propanoate.

Molecular Properties

Compound Namepropan-2-yl 2-(6-acetyl-3-oxo-1,4-benzoxazin-4-yl)propanoate
PubChem CID82019545
Molecular FormulaC16H19NO5
Molecular Weight305.33 g/mol
Exact Mass305.13
IUPAC Namepropan-2-yl 2-(6-acetyl-3-oxo-1,4-benzoxazin-4-yl)propanoate
SMILESCC(=O)c1ccc2c(c1)N(C(C)C(=O)OC(C)C)C(=O)CO2
InChIInChI=1S/C16H19NO5/c1-9(2)22-16(20)10(3)17-13-7-12(11(4)18)5-6-14(13)21-8-15(17)19/h5-7,9-10H,8H2,1-4H3
InChIKeyINMOHWPRJVGJLT-UHFFFAOYSA-N
XLogP1.95
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(6-acetyl-3-oxo-1,4-benzoxazin-4-yl)-N-(2-aminoethyl)propanamide
CID 82032417
methyl 2-(6-acetyl-3-oxo-1,4-benzoxazin-4-yl)butanoate
CID 82019547
2-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoic acid
CID 3291345
ethyl 2-(6-acetyl-7-fluoro-3-oxo-1,4-benzoxazin-4-yl)propanoate;ethyl 2-(6-acetyloxy-7-fluoro-3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 160964467
2-[6-(2-aminoethyl)-3-oxo-1,4-benzoxazin-4-yl]propanoic acid
CID 117041985
3-(6-acetyl-3-oxo-1,4-benzoxazin-4-yl)-N-(2-aminoethyl)propanamide
CID 39162227
N-(4-acetylphenyl)-4-methyl-3-oxo-1,4-benzoxazine-6-carboxamide
CID 110763910
4-methyl-3-oxo-1,4-benzoxazine-6-carboxamide
CID 82492126
4-(1-aminopropan-2-yl)-6-methyl-1,4-benzoxazin-3-one
CID 82143007
ethyl 2-(6-bromo-7-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 86727626
2-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(2,4,6-trimethylphenyl)propanamide
CID 23409734
6-(aminomethyl)-4-(1-aminopropan-2-yl)-1,4-benzoxazin-3-one
CID 117039962

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-(6-acetyl-3-oxo-1,4-benzoxazin-4-yl)propanoate?
The IUPAC name of propan-2-yl 2-(6-acetyl-3-oxo-1,4-benzoxazin-4-yl)propanoate (CID 82019545) is propan-2-yl 2-(6-acetyl-3-oxo-1,4-benzoxazin-4-yl)propanoate.
What is the SMILES notation for propan-2-yl 2-(6-acetyl-3-oxo-1,4-benzoxazin-4-yl)propanoate?
The canonical SMILES for propan-2-yl 2-(6-acetyl-3-oxo-1,4-benzoxazin-4-yl)propanoate is CC(=O)c1ccc2c(c1)N(C(C)C(=O)OC(C)C)C(=O)CO2.
What is the InChIKey of propan-2-yl 2-(6-acetyl-3-oxo-1,4-benzoxazin-4-yl)propanoate?
The InChIKey is INMOHWPRJVGJLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO5/c1-9(2)22-16(20)10(3)17-13-7-12(11(4)18)5-6-14(13)21-8-15(17)19/h5-7,9-10H,8H2,1-4H3.
What are the key properties of propan-2-yl 2-(6-acetyl-3-oxo-1,4-benzoxazin-4-yl)propanoate?
propan-2-yl 2-(6-acetyl-3-oxo-1,4-benzoxazin-4-yl)propanoate has a molecular weight of 305.33 g/mol, XLogP of 1.95, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-(6-acetyl-3-oxo-1,4-benzoxazin-4-yl)propanoate is sourced from PubChem (CID 82019545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).