8-benzyl-3-oxa-8-azabicyclo[3.2.1]octane-2,4-dione

C13H13NO3 — CID 22235596

IUPAC8-benzyl-3-oxa-8-azabicyclo[3.2.1]octane-2,4-dione
SMILESO=C1OC(=O)C2CCC1N2Cc1ccccc1
InChIInChI=1S/C13H13NO3/c15-12-10-6-7-11(13(16)17-12)14(10)8-9-4-2-1-3-5-9/h1-5,10-11H,6-8H2
InChIKeyQVUSNGSHWVVBAH-UHFFFAOYSA-N
MW231.25 g/mol
LogP1.10
Rot. Bonds2

About 8-benzyl-3-oxa-8-azabicyclo[3.2.1]octane-2,4-dione

8-benzyl-3-oxa-8-azabicyclo[3.2.1]octane-2,4-dione (PubChem CID 22235596) has the molecular formula C13H13NO3 and a molecular weight of 231.25 g/mol. Its IUPAC name is 8-benzyl-3-oxa-8-azabicyclo[3.2.1]octane-2,4-dione.

Molecular Properties

Compound Name8-benzyl-3-oxa-8-azabicyclo[3.2.1]octane-2,4-dione
PubChem CID22235596
Molecular FormulaC13H13NO3
Molecular Weight231.25 g/mol
Exact Mass231.09
IUPAC Name8-benzyl-3-oxa-8-azabicyclo[3.2.1]octane-2,4-dione
SMILESO=C1OC(=O)C2CCC1N2Cc1ccccc1
InChIInChI=1S/C13H13NO3/c15-12-10-6-7-11(13(16)17-12)14(10)8-9-4-2-1-3-5-9/h1-5,10-11H,6-8H2
InChIKeyQVUSNGSHWVVBAH-UHFFFAOYSA-N
XLogP1.10
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-benzyl-3-oxa-8-azabicyclo[3.2.1]octane-2,4-dione?
The IUPAC name of 8-benzyl-3-oxa-8-azabicyclo[3.2.1]octane-2,4-dione (CID 22235596) is 8-benzyl-3-oxa-8-azabicyclo[3.2.1]octane-2,4-dione.
What is the SMILES notation for 8-benzyl-3-oxa-8-azabicyclo[3.2.1]octane-2,4-dione?
The canonical SMILES for 8-benzyl-3-oxa-8-azabicyclo[3.2.1]octane-2,4-dione is O=C1OC(=O)C2CCC1N2Cc1ccccc1.
What is the InChIKey of 8-benzyl-3-oxa-8-azabicyclo[3.2.1]octane-2,4-dione?
The InChIKey is QVUSNGSHWVVBAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3/c15-12-10-6-7-11(13(16)17-12)14(10)8-9-4-2-1-3-5-9/h1-5,10-11H,6-8H2.
What are the key properties of 8-benzyl-3-oxa-8-azabicyclo[3.2.1]octane-2,4-dione?
8-benzyl-3-oxa-8-azabicyclo[3.2.1]octane-2,4-dione has a molecular weight of 231.25 g/mol, XLogP of 1.10, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-benzyl-3-oxa-8-azabicyclo[3.2.1]octane-2,4-dione is sourced from PubChem (CID 22235596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).