3-(1,3-oxazol-2-yl)-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-7-one

C12H13N3O3 — CID 122673580

IUPAC3-(1,3-oxazol-2-yl)-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-7-one
SMILESC=CCON1C(=O)N2CC(c3ncco3)=CC1C2
InChIInChI=1S/C12H13N3O3/c1-2-4-18-15-10-6-9(11-13-3-5-17-11)7-14(8-10)12(15)16/h2-3,5-6,10H,1,4,7-8H2
InChIKeyMETPXTHQFNYWHX-UHFFFAOYSA-N
MW247.25 g/mol
LogP1.30
Rot. Bonds4

About 3-(1,3-oxazol-2-yl)-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-7-one

3-(1,3-oxazol-2-yl)-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-7-one (PubChem CID 122673580) has the molecular formula C12H13N3O3 and a molecular weight of 247.25 g/mol. Its IUPAC name is 3-(1,3-oxazol-2-yl)-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-7-one.

Molecular Properties

Compound Name3-(1,3-oxazol-2-yl)-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-7-one
PubChem CID122673580
Molecular FormulaC12H13N3O3
Molecular Weight247.25 g/mol
Exact Mass247.10
IUPAC Name3-(1,3-oxazol-2-yl)-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-7-one
SMILESC=CCON1C(=O)N2CC(c3ncco3)=CC1C2
InChIInChI=1S/C12H13N3O3/c1-2-4-18-15-10-6-9(11-13-3-5-17-11)7-14(8-10)12(15)16/h2-3,5-6,10H,1,4,7-8H2
InChIKeyMETPXTHQFNYWHX-UHFFFAOYSA-N
XLogP1.30
TPSA58.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-oxazol-2-yl)-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-7-one?
The IUPAC name of 3-(1,3-oxazol-2-yl)-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-7-one (CID 122673580) is 3-(1,3-oxazol-2-yl)-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-7-one.
What is the SMILES notation for 3-(1,3-oxazol-2-yl)-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-7-one?
The canonical SMILES for 3-(1,3-oxazol-2-yl)-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-7-one is C=CCON1C(=O)N2CC(c3ncco3)=CC1C2.
What is the InChIKey of 3-(1,3-oxazol-2-yl)-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-7-one?
The InChIKey is METPXTHQFNYWHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3/c1-2-4-18-15-10-6-9(11-13-3-5-17-11)7-14(8-10)12(15)16/h2-3,5-6,10H,1,4,7-8H2.
What are the key properties of 3-(1,3-oxazol-2-yl)-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-7-one?
3-(1,3-oxazol-2-yl)-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-7-one has a molecular weight of 247.25 g/mol, XLogP of 1.30, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-oxazol-2-yl)-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-7-one is sourced from PubChem (CID 122673580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).