2-methyl-3-[3-(4-oxocyclohexen-1-yl)-4,5-dihydro-1,2-oxazol-5-yl]propanoic acid

C13H17NO4 — CID 123256804

IUPAC2-methyl-3-[3-(4-oxocyclohexen-1-yl)-4,5-dihydro-1,2-oxazol-5-yl]propanoic acid
SMILESCC(CC1CC(C2=CCC(=O)CC2)=NO1)C(=O)O
InChIInChI=1S/C13H17NO4/c1-8(13(16)17)6-11-7-12(14-18-11)9-2-4-10(15)5-3-9/h2,8,11H,3-7H2,1H3,(H,16,17)
InChIKeyRFWTVJQBODTJQX-UHFFFAOYSA-N
MW251.28 g/mol
LogP1.92
Rot. Bonds4

About 2-methyl-3-[3-(4-oxocyclohexen-1-yl)-4,5-dihydro-1,2-oxazol-5-yl]propanoic acid

2-methyl-3-[3-(4-oxocyclohexen-1-yl)-4,5-dihydro-1,2-oxazol-5-yl]propanoic acid (PubChem CID 123256804) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 2-methyl-3-[3-(4-oxocyclohexen-1-yl)-4,5-dihydro-1,2-oxazol-5-yl]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[3-(4-oxocyclohexen-1-yl)-4,5-dihydro-1,2-oxazol-5-yl]propanoic acid
PubChem CID123256804
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name2-methyl-3-[3-(4-oxocyclohexen-1-yl)-4,5-dihydro-1,2-oxazol-5-yl]propanoic acid
SMILESCC(CC1CC(C2=CCC(=O)CC2)=NO1)C(=O)O
InChIInChI=1S/C13H17NO4/c1-8(13(16)17)6-11-7-12(14-18-11)9-2-4-10(15)5-3-9/h2,8,11H,3-7H2,1H3,(H,16,17)
InChIKeyRFWTVJQBODTJQX-UHFFFAOYSA-N
XLogP1.92
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[3-(4-oxocyclohexen-1-yl)-4,5-dihydro-1,2-oxazol-5-yl]propanoic acid?
The IUPAC name of 2-methyl-3-[3-(4-oxocyclohexen-1-yl)-4,5-dihydro-1,2-oxazol-5-yl]propanoic acid (CID 123256804) is 2-methyl-3-[3-(4-oxocyclohexen-1-yl)-4,5-dihydro-1,2-oxazol-5-yl]propanoic acid.
What is the SMILES notation for 2-methyl-3-[3-(4-oxocyclohexen-1-yl)-4,5-dihydro-1,2-oxazol-5-yl]propanoic acid?
The canonical SMILES for 2-methyl-3-[3-(4-oxocyclohexen-1-yl)-4,5-dihydro-1,2-oxazol-5-yl]propanoic acid is CC(CC1CC(C2=CCC(=O)CC2)=NO1)C(=O)O.
What is the InChIKey of 2-methyl-3-[3-(4-oxocyclohexen-1-yl)-4,5-dihydro-1,2-oxazol-5-yl]propanoic acid?
The InChIKey is RFWTVJQBODTJQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-8(13(16)17)6-11-7-12(14-18-11)9-2-4-10(15)5-3-9/h2,8,11H,3-7H2,1H3,(H,16,17).
What are the key properties of 2-methyl-3-[3-(4-oxocyclohexen-1-yl)-4,5-dihydro-1,2-oxazol-5-yl]propanoic acid?
2-methyl-3-[3-(4-oxocyclohexen-1-yl)-4,5-dihydro-1,2-oxazol-5-yl]propanoic acid has a molecular weight of 251.28 g/mol, XLogP of 1.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[3-(4-oxocyclohexen-1-yl)-4,5-dihydro-1,2-oxazol-5-yl]propanoic acid is sourced from PubChem (CID 123256804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).