benzyl 1-oxa-6-azaspiro[2.5]octane-6-carboxylate

C14H17NO3 — CID 13016598

IUPACbenzyl 1-oxa-6-azaspiro[2.5]octane-6-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC2(CC1)CO2
InChIInChI=1S/C14H17NO3/c16-13(17-10-12-4-2-1-3-5-12)15-8-6-14(7-9-15)11-18-14/h1-5H,6-11H2
InChIKeyFDDADAAYFIUZLX-UHFFFAOYSA-N
MW247.29 g/mol
LogP2.19
Rot. Bonds2

About benzyl 1-oxa-6-azaspiro[2.5]octane-6-carboxylate

benzyl 1-oxa-6-azaspiro[2.5]octane-6-carboxylate (PubChem CID 13016598) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is benzyl 1-oxa-6-azaspiro[2.5]octane-6-carboxylate.

Molecular Properties

Compound Namebenzyl 1-oxa-6-azaspiro[2.5]octane-6-carboxylate
PubChem CID13016598
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Namebenzyl 1-oxa-6-azaspiro[2.5]octane-6-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC2(CC1)CO2
InChIInChI=1S/C14H17NO3/c16-13(17-10-12-4-2-1-3-5-12)15-8-6-14(7-9-15)11-18-14/h1-5H,6-11H2
InChIKeyFDDADAAYFIUZLX-UHFFFAOYSA-N
XLogP2.19
TPSA42.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze benzyl 1-oxa-6-azaspiro[2.5]octane-6-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzyl 1-oxa-6-azaspiro[2.5]octane-6-carboxylate?
The IUPAC name of benzyl 1-oxa-6-azaspiro[2.5]octane-6-carboxylate (CID 13016598) is benzyl 1-oxa-6-azaspiro[2.5]octane-6-carboxylate.
What is the SMILES notation for benzyl 1-oxa-6-azaspiro[2.5]octane-6-carboxylate?
The canonical SMILES for benzyl 1-oxa-6-azaspiro[2.5]octane-6-carboxylate is O=C(OCc1ccccc1)N1CCC2(CC1)CO2.
What is the InChIKey of benzyl 1-oxa-6-azaspiro[2.5]octane-6-carboxylate?
The InChIKey is FDDADAAYFIUZLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c16-13(17-10-12-4-2-1-3-5-12)15-8-6-14(7-9-15)11-18-14/h1-5H,6-11H2.
What are the key properties of benzyl 1-oxa-6-azaspiro[2.5]octane-6-carboxylate?
benzyl 1-oxa-6-azaspiro[2.5]octane-6-carboxylate has a molecular weight of 247.29 g/mol, XLogP of 2.19, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1-oxa-6-azaspiro[2.5]octane-6-carboxylate is sourced from PubChem (CID 13016598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).