3-(1-ethyl-3-oxo-2,1-benzoxazol-6-yl)propanoic acid

C12H13NO4 — CID 105495890

IUPAC3-(1-ethyl-3-oxo-2,1-benzoxazol-6-yl)propanoic acid
SMILESCCn1oc(=O)c2ccc(CCC(=O)O)cc21
InChIInChI=1S/C12H13NO4/c1-2-13-10-7-8(4-6-11(14)15)3-5-9(10)12(16)17-13/h3,5,7H,2,4,6H2,1H3,(H,14,15)
InChIKeyCHZVMXIQLDEUNP-UHFFFAOYSA-N
MW235.24 g/mol
LogP1.63
Rot. Bonds4

About 3-(1-ethyl-3-oxo-2,1-benzoxazol-6-yl)propanoic acid

3-(1-ethyl-3-oxo-2,1-benzoxazol-6-yl)propanoic acid (PubChem CID 105495890) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is 3-(1-ethyl-3-oxo-2,1-benzoxazol-6-yl)propanoic acid.

Molecular Properties

Compound Name3-(1-ethyl-3-oxo-2,1-benzoxazol-6-yl)propanoic acid
PubChem CID105495890
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Name3-(1-ethyl-3-oxo-2,1-benzoxazol-6-yl)propanoic acid
SMILESCCn1oc(=O)c2ccc(CCC(=O)O)cc21
InChIInChI=1S/C12H13NO4/c1-2-13-10-7-8(4-6-11(14)15)3-5-9(10)12(16)17-13/h3,5,7H,2,4,6H2,1H3,(H,14,15)
InChIKeyCHZVMXIQLDEUNP-UHFFFAOYSA-N
XLogP1.63
TPSA72.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)propanoic acid
CID 82494222
4-(1,3-dimethylindazol-6-yl)butanoic acid
CID 117336304
3-(6-ethylnaphthalen-2-yl)propanoic acid
CID 144687708
3-(1-hexylindol-5-yl)propanoic acid
CID 20770765
3-(3-ethyl-1,2-benzoxazol-6-yl)propanoic acid
CID 105473714
3-(1-ethyl-2,3-dihydroindol-6-yl)propanoic acid
CID 115105873
3-(5,8-dihydroxy-7-methylnaphthalen-2-yl)propanoic acid
CID 102396278
3-[1-(2-methylpropyl)indol-6-yl]propanoic acid
CID 115106738
3-(3-ethyl-1-methylindazol-5-yl)propanoic acid
CID 105491060
3-[1-(1-ethylpiperidin-4-yl)indol-6-yl]propanoic acid
CID 174406031
6-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)hexanoic acid
CID 98033149
3-[3,4-bis(2-carboxyethyl)phenyl]propanoic acid
CID 11119944

Frequently Asked Questions

What is the IUPAC name of 3-(1-ethyl-3-oxo-2,1-benzoxazol-6-yl)propanoic acid?
The IUPAC name of 3-(1-ethyl-3-oxo-2,1-benzoxazol-6-yl)propanoic acid (CID 105495890) is 3-(1-ethyl-3-oxo-2,1-benzoxazol-6-yl)propanoic acid.
What is the SMILES notation for 3-(1-ethyl-3-oxo-2,1-benzoxazol-6-yl)propanoic acid?
The canonical SMILES for 3-(1-ethyl-3-oxo-2,1-benzoxazol-6-yl)propanoic acid is CCn1oc(=O)c2ccc(CCC(=O)O)cc21.
What is the InChIKey of 3-(1-ethyl-3-oxo-2,1-benzoxazol-6-yl)propanoic acid?
The InChIKey is CHZVMXIQLDEUNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4/c1-2-13-10-7-8(4-6-11(14)15)3-5-9(10)12(16)17-13/h3,5,7H,2,4,6H2,1H3,(H,14,15).
What are the key properties of 3-(1-ethyl-3-oxo-2,1-benzoxazol-6-yl)propanoic acid?
3-(1-ethyl-3-oxo-2,1-benzoxazol-6-yl)propanoic acid has a molecular weight of 235.24 g/mol, XLogP of 1.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-ethyl-3-oxo-2,1-benzoxazol-6-yl)propanoic acid is sourced from PubChem (CID 105495890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).