(4-azidooxolan-3-yl) 2-phenylacetate

C12H13N3O3 — CID 139373599

IUPAC(4-azidooxolan-3-yl) 2-phenylacetate
SMILES[N-]=[N+]=NC1COCC1OC(=O)Cc1ccccc1
InChIInChI=1S/C12H13N3O3/c13-15-14-10-7-17-8-11(10)18-12(16)6-9-4-2-1-3-5-9/h1-5,10-11H,6-8H2
InChIKeyRGHVOZJBULPQHP-UHFFFAOYSA-N
MW247.25 g/mol
LogP1.85
Rot. Bonds4

About (4-azidooxolan-3-yl) 2-phenylacetate

(4-azidooxolan-3-yl) 2-phenylacetate (PubChem CID 139373599) has the molecular formula C12H13N3O3 and a molecular weight of 247.25 g/mol. Its IUPAC name is (4-azidooxolan-3-yl) 2-phenylacetate.

Molecular Properties

Compound Name(4-azidooxolan-3-yl) 2-phenylacetate
PubChem CID139373599
Molecular FormulaC12H13N3O3
Molecular Weight247.25 g/mol
Exact Mass247.10
IUPAC Name(4-azidooxolan-3-yl) 2-phenylacetate
SMILES[N-]=[N+]=NC1COCC1OC(=O)Cc1ccccc1
InChIInChI=1S/C12H13N3O3/c13-15-14-10-7-17-8-11(10)18-12(16)6-9-4-2-1-3-5-9/h1-5,10-11H,6-8H2
InChIKeyRGHVOZJBULPQHP-UHFFFAOYSA-N
XLogP1.85
TPSA84.29 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 ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-azidooxolan-3-yl) 2-phenylacetate?
The IUPAC name of (4-azidooxolan-3-yl) 2-phenylacetate (CID 139373599) is (4-azidooxolan-3-yl) 2-phenylacetate.
What is the SMILES notation for (4-azidooxolan-3-yl) 2-phenylacetate?
The canonical SMILES for (4-azidooxolan-3-yl) 2-phenylacetate is [N-]=[N+]=NC1COCC1OC(=O)Cc1ccccc1.
What is the InChIKey of (4-azidooxolan-3-yl) 2-phenylacetate?
The InChIKey is RGHVOZJBULPQHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3/c13-15-14-10-7-17-8-11(10)18-12(16)6-9-4-2-1-3-5-9/h1-5,10-11H,6-8H2.
What are the key properties of (4-azidooxolan-3-yl) 2-phenylacetate?
(4-azidooxolan-3-yl) 2-phenylacetate has a molecular weight of 247.25 g/mol, XLogP of 1.85, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-azidooxolan-3-yl) 2-phenylacetate is sourced from PubChem (CID 139373599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).