methyl 3-(3-acetyloxypropyl)-4,5-dihydro-1,2-oxazole-5-carboxylate

C10H15NO5 — CID 23264624

IUPACmethyl 3-(3-acetyloxypropyl)-4,5-dihydro-1,2-oxazole-5-carboxylate
SMILESCOC(=O)C1CC(CCCOC(C)=O)=NO1
InChIInChI=1S/C10H15NO5/c1-7(12)15-5-3-4-8-6-9(16-11-8)10(13)14-2/h9H,3-6H2,1-2H3
InChIKeyIOXIUDLOFRLIAX-UHFFFAOYSA-N
MW229.23 g/mol
LogP0.65
Rot. Bonds5

About methyl 3-(3-acetyloxypropyl)-4,5-dihydro-1,2-oxazole-5-carboxylate

methyl 3-(3-acetyloxypropyl)-4,5-dihydro-1,2-oxazole-5-carboxylate (PubChem CID 23264624) has the molecular formula C10H15NO5 and a molecular weight of 229.23 g/mol. Its IUPAC name is methyl 3-(3-acetyloxypropyl)-4,5-dihydro-1,2-oxazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-(3-acetyloxypropyl)-4,5-dihydro-1,2-oxazole-5-carboxylate
PubChem CID23264624
Molecular FormulaC10H15NO5
Molecular Weight229.23 g/mol
Exact Mass229.10
IUPAC Namemethyl 3-(3-acetyloxypropyl)-4,5-dihydro-1,2-oxazole-5-carboxylate
SMILESCOC(=O)C1CC(CCCOC(C)=O)=NO1
InChIInChI=1S/C10H15NO5/c1-7(12)15-5-3-4-8-6-9(16-11-8)10(13)14-2/h9H,3-6H2,1-2H3
InChIKeyIOXIUDLOFRLIAX-UHFFFAOYSA-N
XLogP0.65
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.23
LogP ≤ 50.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-acetyloxypropyl)-4,5-dihydro-1,2-oxazole-5-carboxylate?
The IUPAC name of methyl 3-(3-acetyloxypropyl)-4,5-dihydro-1,2-oxazole-5-carboxylate (CID 23264624) is methyl 3-(3-acetyloxypropyl)-4,5-dihydro-1,2-oxazole-5-carboxylate.
What is the SMILES notation for methyl 3-(3-acetyloxypropyl)-4,5-dihydro-1,2-oxazole-5-carboxylate?
The canonical SMILES for methyl 3-(3-acetyloxypropyl)-4,5-dihydro-1,2-oxazole-5-carboxylate is COC(=O)C1CC(CCCOC(C)=O)=NO1.
What is the InChIKey of methyl 3-(3-acetyloxypropyl)-4,5-dihydro-1,2-oxazole-5-carboxylate?
The InChIKey is IOXIUDLOFRLIAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO5/c1-7(12)15-5-3-4-8-6-9(16-11-8)10(13)14-2/h9H,3-6H2,1-2H3.
What are the key properties of methyl 3-(3-acetyloxypropyl)-4,5-dihydro-1,2-oxazole-5-carboxylate?
methyl 3-(3-acetyloxypropyl)-4,5-dihydro-1,2-oxazole-5-carboxylate has a molecular weight of 229.23 g/mol, XLogP of 0.65, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-acetyloxypropyl)-4,5-dihydro-1,2-oxazole-5-carboxylate is sourced from PubChem (CID 23264624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).