3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)propanoic acid

C11H11NO4 — CID 82494222

IUPAC3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)propanoic acid
SMILESCn1c(=O)oc2ccc(CCC(=O)O)cc21
InChIInChI=1S/C11H11NO4/c1-12-8-6-7(3-5-10(13)14)2-4-9(8)16-11(12)15/h2,4,6H,3,5H2,1H3,(H,13,14)
InChIKeySPHHJVGALUJTJP-UHFFFAOYSA-N
MW221.21 g/mol
LogP1.15
Rot. Bonds3

About 3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)propanoic acid

3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)propanoic acid (PubChem CID 82494222) has the molecular formula C11H11NO4 and a molecular weight of 221.21 g/mol. Its IUPAC name is 3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)propanoic acid.

Molecular Properties

Compound Name3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)propanoic acid
PubChem CID82494222
Molecular FormulaC11H11NO4
Molecular Weight221.21 g/mol
Exact Mass221.07
IUPAC Name3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)propanoic acid
SMILESCn1c(=O)oc2ccc(CCC(=O)O)cc21
InChIInChI=1S/C11H11NO4/c1-12-8-6-7(3-5-10(13)14)2-4-9(8)16-11(12)15/h2,4,6H,3,5H2,1H3,(H,13,14)
InChIKeySPHHJVGALUJTJP-UHFFFAOYSA-N
XLogP1.15
TPSA72.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.21
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)hexanoic acid
CID 98033149
2-methyl-4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butanoic acid
CID 116926949
3-methyl-5-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-1,3-benzoxazol-2-one
CID 110683403
(E)-5-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)pent-2-enoic acid
CID 116865969
N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-3-phenylpropanamide
CID 110786871
N-butan-2-yl-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)propanamide
CID 110683389
5-(3-chloropropyl)-3-methyl-1,3-benzoxazol-2-one
CID 116926676
N-[2-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)ethyl]-3-(4-methylphenyl)propanamide
CID 110792263
3-methyl-5-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-1,3-benzoxazol-2-one
CID 110683394
2,2-dimethyl-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)propanoic acid
CID 117375661
(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methylazanium
CID 143272906
1-[2-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)ethyl]-3-propylurea
CID 110776303

Frequently Asked Questions

What is the IUPAC name of 3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)propanoic acid?
The IUPAC name of 3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)propanoic acid (CID 82494222) is 3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)propanoic acid.
What is the SMILES notation for 3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)propanoic acid?
The canonical SMILES for 3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)propanoic acid is Cn1c(=O)oc2ccc(CCC(=O)O)cc21.
What is the InChIKey of 3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)propanoic acid?
The InChIKey is SPHHJVGALUJTJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO4/c1-12-8-6-7(3-5-10(13)14)2-4-9(8)16-11(12)15/h2,4,6H,3,5H2,1H3,(H,13,14).
What are the key properties of 3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)propanoic acid?
3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)propanoic acid has a molecular weight of 221.21 g/mol, XLogP of 1.15, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)propanoic acid is sourced from PubChem (CID 82494222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).