3-(3-oxo-2-propan-2-yl-1,4-benzoxazin-4-yl)propanoic acid

C14H17NO4 — CID 24738101

IUPAC3-(3-oxo-2-propan-2-yl-1,4-benzoxazin-4-yl)propanoic acid
SMILESCC(C)C1Oc2ccccc2N(CCC(=O)O)C1=O
InChIInChI=1S/C14H17NO4/c1-9(2)13-14(18)15(8-7-12(16)17)10-5-3-4-6-11(10)19-13/h3-6,9,13H,7-8H2,1-2H3,(H,16,17)
InChIKeyAECQHHKSRNTROR-UHFFFAOYSA-N
MW263.29 g/mol
LogP1.91
Rot. Bonds4

About 3-(3-oxo-2-propan-2-yl-1,4-benzoxazin-4-yl)propanoic acid

3-(3-oxo-2-propan-2-yl-1,4-benzoxazin-4-yl)propanoic acid (PubChem CID 24738101) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is 3-(3-oxo-2-propan-2-yl-1,4-benzoxazin-4-yl)propanoic acid.

Molecular Properties

Compound Name3-(3-oxo-2-propan-2-yl-1,4-benzoxazin-4-yl)propanoic acid
PubChem CID24738101
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Name3-(3-oxo-2-propan-2-yl-1,4-benzoxazin-4-yl)propanoic acid
SMILESCC(C)C1Oc2ccccc2N(CCC(=O)O)C1=O
InChIInChI=1S/C14H17NO4/c1-9(2)13-14(18)15(8-7-12(16)17)10-5-3-4-6-11(10)19-13/h3-6,9,13H,7-8H2,1-2H3,(H,16,17)
InChIKeyAECQHHKSRNTROR-UHFFFAOYSA-N
XLogP1.91
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(7-hydroxy-3-oxo-2-propan-2-yl-1,4-benzoxazin-4-yl)propanoic acid
CID 143516014
3-[(2S)-6,8-dimethyl-3-oxo-2-propan-2-yl-1,4-benzoxazin-4-yl]propanoic acid
CID 24738901
3-[(2R)-6,8-dimethyl-3-oxo-2-propan-2-yl-1,4-benzoxazin-4-yl]propanoic acid
CID 24738902
3-[(2R)-6,8-dichloro-3-oxo-2-propan-2-yl-1,4-benzoxazin-4-yl]propanoic acid
CID 58948452
N-(2-methoxyethyl)-2-(3-oxo-2-propan-2-yl-1,4-benzoxazin-4-yl)acetamide
CID 3224997
3-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoylamino]propanoic acid
CID 56686997
3-[3-[(2R)-2-ethyl-3-oxo-1,4-benzoxazin-4-yl]propanoylamino]propanoic acid
CID 92942633
3-[3-[(2S)-2-ethyl-3-oxo-1,4-benzoxazin-4-yl]propanoylamino]propanoic acid
CID 92942632
(2R)-3-methyl-2-[3-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanoylamino]butanoic acid
CID 92944204
(2R)-3-methyl-2-[3-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanoylamino]butanoic acid
CID 92944206
N-(1,3-benzodioxol-5-yl)-2-(3-oxo-2-propan-2-yl-1,4-benzoxazin-4-yl)acetamide
CID 43816330
3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(2-methyl-1-phenylpropyl)propanamide
CID 16572757

Frequently Asked Questions

What is the IUPAC name of 3-(3-oxo-2-propan-2-yl-1,4-benzoxazin-4-yl)propanoic acid?
The IUPAC name of 3-(3-oxo-2-propan-2-yl-1,4-benzoxazin-4-yl)propanoic acid (CID 24738101) is 3-(3-oxo-2-propan-2-yl-1,4-benzoxazin-4-yl)propanoic acid.
What is the SMILES notation for 3-(3-oxo-2-propan-2-yl-1,4-benzoxazin-4-yl)propanoic acid?
The canonical SMILES for 3-(3-oxo-2-propan-2-yl-1,4-benzoxazin-4-yl)propanoic acid is CC(C)C1Oc2ccccc2N(CCC(=O)O)C1=O.
What is the InChIKey of 3-(3-oxo-2-propan-2-yl-1,4-benzoxazin-4-yl)propanoic acid?
The InChIKey is AECQHHKSRNTROR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4/c1-9(2)13-14(18)15(8-7-12(16)17)10-5-3-4-6-11(10)19-13/h3-6,9,13H,7-8H2,1-2H3,(H,16,17).
What are the key properties of 3-(3-oxo-2-propan-2-yl-1,4-benzoxazin-4-yl)propanoic acid?
3-(3-oxo-2-propan-2-yl-1,4-benzoxazin-4-yl)propanoic acid has a molecular weight of 263.29 g/mol, XLogP of 1.91, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-oxo-2-propan-2-yl-1,4-benzoxazin-4-yl)propanoic acid is sourced from PubChem (CID 24738101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).