3-(7-hydroxy-3-oxo-2-propan-2-yl-1,4-benzoxazin-4-yl)propanoic acid

C14H17NO5 — CID 143516014

IUPAC3-(7-hydroxy-3-oxo-2-propan-2-yl-1,4-benzoxazin-4-yl)propanoic acid
SMILESCC(C)C1Oc2cc(O)ccc2N(CCC(=O)O)C1=O
InChIInChI=1S/C14H17NO5/c1-8(2)13-14(19)15(6-5-12(17)18)10-4-3-9(16)7-11(10)20-13/h3-4,7-8,13,16H,5-6H2,1-2H3,(H,17,18)
InChIKeyNODFMLMCWRWYRJ-UHFFFAOYSA-N
MW279.29 g/mol
LogP1.62
Rot. Bonds4

About 3-(7-hydroxy-3-oxo-2-propan-2-yl-1,4-benzoxazin-4-yl)propanoic acid

3-(7-hydroxy-3-oxo-2-propan-2-yl-1,4-benzoxazin-4-yl)propanoic acid (PubChem CID 143516014) has the molecular formula C14H17NO5 and a molecular weight of 279.29 g/mol. Its IUPAC name is 3-(7-hydroxy-3-oxo-2-propan-2-yl-1,4-benzoxazin-4-yl)propanoic acid.

Molecular Properties

Compound Name3-(7-hydroxy-3-oxo-2-propan-2-yl-1,4-benzoxazin-4-yl)propanoic acid
PubChem CID143516014
Molecular FormulaC14H17NO5
Molecular Weight279.29 g/mol
Exact Mass279.11
IUPAC Name3-(7-hydroxy-3-oxo-2-propan-2-yl-1,4-benzoxazin-4-yl)propanoic acid
SMILESCC(C)C1Oc2cc(O)ccc2N(CCC(=O)O)C1=O
InChIInChI=1S/C14H17NO5/c1-8(2)13-14(19)15(6-5-12(17)18)10-4-3-9(16)7-11(10)20-13/h3-4,7-8,13,16H,5-6H2,1-2H3,(H,17,18)
InChIKeyNODFMLMCWRWYRJ-UHFFFAOYSA-N
XLogP1.62
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl)propanoic acid
CID 3321885
4-Hydroxy-7-methoxy-1,4-benzoxazinone
CID 50919
2H-1,4-Benzoxazin-3(4H)-one, 4-(2,3-dihydroxypropyl)-2-ethyl-
CID 3040330
3-(2-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl)propanoic acid
CID 16227067
2-(2-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl)acetic acid
CID 3381848
1-(2,4-Dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 3160060
7-hydroxy-3,4-dihydro-2H-1,4-benzoxazin-3-one
CID 10057870
ethyl (2-ethyl-3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)acetate
CID 3235966
N-cyclohexyl-N-methyl-4-[(3-oxo-4H-1,4-benzoxazin-7-yl)oxy]butanamide
CID 13195776
7-[2-hydroxy-3-(propan-2-ylamino)propoxy]-4H-1,4-benzoxazin-3-one
CID 90672834
7-hydroxy-2H-1,4-benzoxazine-2,3(4H)-dione
CID 12803687
Ammonium, (2-(7-hydroxy-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl)ethyl)triethyl-, iodide, dimethylcarbamate (ester)
CID 13416875

Frequently Asked Questions

What is the IUPAC name of 3-(7-hydroxy-3-oxo-2-propan-2-yl-1,4-benzoxazin-4-yl)propanoic acid?
The IUPAC name of 3-(7-hydroxy-3-oxo-2-propan-2-yl-1,4-benzoxazin-4-yl)propanoic acid (CID 143516014) is 3-(7-hydroxy-3-oxo-2-propan-2-yl-1,4-benzoxazin-4-yl)propanoic acid.
What is the SMILES notation for 3-(7-hydroxy-3-oxo-2-propan-2-yl-1,4-benzoxazin-4-yl)propanoic acid?
The canonical SMILES for 3-(7-hydroxy-3-oxo-2-propan-2-yl-1,4-benzoxazin-4-yl)propanoic acid is CC(C)C1Oc2cc(O)ccc2N(CCC(=O)O)C1=O.
What is the InChIKey of 3-(7-hydroxy-3-oxo-2-propan-2-yl-1,4-benzoxazin-4-yl)propanoic acid?
The InChIKey is NODFMLMCWRWYRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO5/c1-8(2)13-14(19)15(6-5-12(17)18)10-4-3-9(16)7-11(10)20-13/h3-4,7-8,13,16H,5-6H2,1-2H3,(H,17,18).
What are the key properties of 3-(7-hydroxy-3-oxo-2-propan-2-yl-1,4-benzoxazin-4-yl)propanoic acid?
3-(7-hydroxy-3-oxo-2-propan-2-yl-1,4-benzoxazin-4-yl)propanoic acid has a molecular weight of 279.29 g/mol, XLogP of 1.62, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-hydroxy-3-oxo-2-propan-2-yl-1,4-benzoxazin-4-yl)propanoic acid is sourced from PubChem (CID 143516014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).