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

C12H15NO4 — CID 123785152

IUPAC3-[3-(4-oxocyclohexen-1-yl)-4,5-dihydro-1,2-oxazol-5-yl]propanoic acid
SMILESO=C(O)CCC1CC(C2=CCC(=O)CC2)=NO1
InChIInChI=1S/C12H15NO4/c14-9-3-1-8(2-4-9)11-7-10(17-13-11)5-6-12(15)16/h1,10H,2-7H2,(H,15,16)
InChIKeyGKCOAVTYPRTVJN-UHFFFAOYSA-N
MW237.25 g/mol
LogP1.68
Rot. Bonds4

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

3-[3-(4-oxocyclohexen-1-yl)-4,5-dihydro-1,2-oxazol-5-yl]propanoic acid (PubChem CID 123785152) has the molecular formula C12H15NO4 and a molecular weight of 237.25 g/mol. Its IUPAC name is 3-[3-(4-oxocyclohexen-1-yl)-4,5-dihydro-1,2-oxazol-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-(4-oxocyclohexen-1-yl)-4,5-dihydro-1,2-oxazol-5-yl]propanoic acid
PubChem CID123785152
Molecular FormulaC12H15NO4
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Name3-[3-(4-oxocyclohexen-1-yl)-4,5-dihydro-1,2-oxazol-5-yl]propanoic acid
SMILESO=C(O)CCC1CC(C2=CCC(=O)CC2)=NO1
InChIInChI=1S/C12H15NO4/c14-9-3-1-8(2-4-9)11-7-10(17-13-11)5-6-12(15)16/h1,10H,2-7H2,(H,15,16)
InChIKeyGKCOAVTYPRTVJN-UHFFFAOYSA-N
XLogP1.68
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-oxocyclohexen-1-yl)-4,5-dihydro-1,2-oxazol-5-yl]propanoic acid?
The IUPAC name of 3-[3-(4-oxocyclohexen-1-yl)-4,5-dihydro-1,2-oxazol-5-yl]propanoic acid (CID 123785152) is 3-[3-(4-oxocyclohexen-1-yl)-4,5-dihydro-1,2-oxazol-5-yl]propanoic acid.
What is the SMILES notation for 3-[3-(4-oxocyclohexen-1-yl)-4,5-dihydro-1,2-oxazol-5-yl]propanoic acid?
The canonical SMILES for 3-[3-(4-oxocyclohexen-1-yl)-4,5-dihydro-1,2-oxazol-5-yl]propanoic acid is O=C(O)CCC1CC(C2=CCC(=O)CC2)=NO1.
What is the InChIKey of 3-[3-(4-oxocyclohexen-1-yl)-4,5-dihydro-1,2-oxazol-5-yl]propanoic acid?
The InChIKey is GKCOAVTYPRTVJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4/c14-9-3-1-8(2-4-9)11-7-10(17-13-11)5-6-12(15)16/h1,10H,2-7H2,(H,15,16).
What are the key properties of 3-[3-(4-oxocyclohexen-1-yl)-4,5-dihydro-1,2-oxazol-5-yl]propanoic acid?
3-[3-(4-oxocyclohexen-1-yl)-4,5-dihydro-1,2-oxazol-5-yl]propanoic acid has a molecular weight of 237.25 g/mol, XLogP of 1.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-oxocyclohexen-1-yl)-4,5-dihydro-1,2-oxazol-5-yl]propanoic acid is sourced from PubChem (CID 123785152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).