3-[7-(hydroxymethyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanoic acid

C13H15NO5 — CID 82338436

IUPAC3-[7-(hydroxymethyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanoic acid
SMILESCC1Oc2cc(CO)ccc2N(CCC(=O)O)C1=O
InChIInChI=1S/C13H15NO5/c1-8-13(18)14(5-4-12(16)17)10-3-2-9(7-15)6-11(10)19-8/h2-3,6,8,15H,4-5,7H2,1H3,(H,16,17)
InChIKeyVTUZHLHSOOGIIX-UHFFFAOYSA-N
MW265.26 g/mol
LogP0.77
Rot. Bonds4

About 3-[7-(hydroxymethyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanoic acid

3-[7-(hydroxymethyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanoic acid (PubChem CID 82338436) has the molecular formula C13H15NO5 and a molecular weight of 265.26 g/mol. Its IUPAC name is 3-[7-(hydroxymethyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[7-(hydroxymethyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanoic acid
PubChem CID82338436
Molecular FormulaC13H15NO5
Molecular Weight265.26 g/mol
Exact Mass265.10
IUPAC Name3-[7-(hydroxymethyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanoic acid
SMILESCC1Oc2cc(CO)ccc2N(CCC(=O)O)C1=O
InChIInChI=1S/C13H15NO5/c1-8-13(18)14(5-4-12(16)17)10-3-2-9(7-15)6-11(10)19-8/h2-3,6,8,15H,4-5,7H2,1H3,(H,16,17)
InChIKeyVTUZHLHSOOGIIX-UHFFFAOYSA-N
XLogP0.77
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.26
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(7-iodo-2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoic acid
CID 79787669
methyl 4-[7-(hydroxymethyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]butanoate
CID 82338449
2-[7-(hydroxymethyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 82338407
3-(2,6-dimethyl-3-oxo-1,4-benzoxazin-4-yl)propanoic acid
CID 4083989
ethyl 3-[7-(aminomethyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanoate
CID 82338707
3-[7-(hydroxymethyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl]propanoic acid
CID 82338542
3-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoic acid
CID 82019467
2-[(2S)-2,7-dimethyl-3-oxo-1,4-benzoxazin-4-yl]acetic acid
CID 94063588
4-[3-(dimethylamino)propyl]-6-(hydroxymethyl)-2-methyl-1,4-benzoxazin-3-one
CID 82338297
3-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoylamino]propanoic acid
CID 56686997
4-[4-(2-hydroxyethyl)-2-methyl-3-oxo-1,4-benzoxazin-6-yl]-4-oxobutanoic acid
CID 82026275
7-(hydroxymethyl)-4-(3-methylbutyl)-2-propan-2-yl-1,4-benzoxazin-3-one
CID 82338610

Frequently Asked Questions

What is the IUPAC name of 3-[7-(hydroxymethyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanoic acid?
The IUPAC name of 3-[7-(hydroxymethyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanoic acid (CID 82338436) is 3-[7-(hydroxymethyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanoic acid.
What is the SMILES notation for 3-[7-(hydroxymethyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanoic acid?
The canonical SMILES for 3-[7-(hydroxymethyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanoic acid is CC1Oc2cc(CO)ccc2N(CCC(=O)O)C1=O.
What is the InChIKey of 3-[7-(hydroxymethyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanoic acid?
The InChIKey is VTUZHLHSOOGIIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO5/c1-8-13(18)14(5-4-12(16)17)10-3-2-9(7-15)6-11(10)19-8/h2-3,6,8,15H,4-5,7H2,1H3,(H,16,17).
What are the key properties of 3-[7-(hydroxymethyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanoic acid?
3-[7-(hydroxymethyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanoic acid has a molecular weight of 265.26 g/mol, XLogP of 0.77, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-(hydroxymethyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanoic acid is sourced from PubChem (CID 82338436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).