1-oxa-6-azaspiro[2.5]octan-6-yl benzoate

C13H15NO3 — CID 123701245

IUPAC1-oxa-6-azaspiro[2.5]octan-6-yl benzoate
SMILESO=C(ON1CCC2(CC1)CO2)c1ccccc1
InChIInChI=1S/C13H15NO3/c15-12(11-4-2-1-3-5-11)17-14-8-6-13(7-9-14)10-16-13/h1-5H,6-10H2
InChIKeyNPWPNQVHRFEVJR-UHFFFAOYSA-N
MW233.27 g/mol
LogP1.62
Rot. Bonds2

About 1-oxa-6-azaspiro[2.5]octan-6-yl benzoate

1-oxa-6-azaspiro[2.5]octan-6-yl benzoate (PubChem CID 123701245) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is 1-oxa-6-azaspiro[2.5]octan-6-yl benzoate.

Molecular Properties

Compound Name1-oxa-6-azaspiro[2.5]octan-6-yl benzoate
PubChem CID123701245
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Name1-oxa-6-azaspiro[2.5]octan-6-yl benzoate
SMILESO=C(ON1CCC2(CC1)CO2)c1ccccc1
InChIInChI=1S/C13H15NO3/c15-12(11-4-2-1-3-5-11)17-14-8-6-13(7-9-14)10-16-13/h1-5H,6-10H2
InChIKeyNPWPNQVHRFEVJR-UHFFFAOYSA-N
XLogP1.62
TPSA42.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-oxa-6-azaspiro[2.5]octan-6-yl benzoate?
The IUPAC name of 1-oxa-6-azaspiro[2.5]octan-6-yl benzoate (CID 123701245) is 1-oxa-6-azaspiro[2.5]octan-6-yl benzoate.
What is the SMILES notation for 1-oxa-6-azaspiro[2.5]octan-6-yl benzoate?
The canonical SMILES for 1-oxa-6-azaspiro[2.5]octan-6-yl benzoate is O=C(ON1CCC2(CC1)CO2)c1ccccc1.
What is the InChIKey of 1-oxa-6-azaspiro[2.5]octan-6-yl benzoate?
The InChIKey is NPWPNQVHRFEVJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3/c15-12(11-4-2-1-3-5-11)17-14-8-6-13(7-9-14)10-16-13/h1-5H,6-10H2.
What are the key properties of 1-oxa-6-azaspiro[2.5]octan-6-yl benzoate?
1-oxa-6-azaspiro[2.5]octan-6-yl benzoate has a molecular weight of 233.27 g/mol, XLogP of 1.62, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxa-6-azaspiro[2.5]octan-6-yl benzoate is sourced from PubChem (CID 123701245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).