5,8,8-trimethyl-2-oxo-3-oxabicyclo[3.2.1]octane-1-carboxamide

C11H17NO3 — CID 76553300

IUPAC5,8,8-trimethyl-2-oxo-3-oxabicyclo[3.2.1]octane-1-carboxamide
SMILESCC12CCC(C(N)=O)(C(=O)OC1)C2(C)C
InChIInChI=1S/C11H17NO3/c1-9(2)10(3)4-5-11(9,7(12)13)8(14)15-6-10/h4-6H2,1-3H3,(H2,12,13)
InChIKeyKJUYLIUONZGRQH-UHFFFAOYSA-N
MW211.26 g/mol
LogP0.84
Rot. Bonds1

About 5,8,8-trimethyl-2-oxo-3-oxabicyclo[3.2.1]octane-1-carboxamide

5,8,8-trimethyl-2-oxo-3-oxabicyclo[3.2.1]octane-1-carboxamide (PubChem CID 76553300) has the molecular formula C11H17NO3 and a molecular weight of 211.26 g/mol. Its IUPAC name is 5,8,8-trimethyl-2-oxo-3-oxabicyclo[3.2.1]octane-1-carboxamide.

Molecular Properties

Compound Name5,8,8-trimethyl-2-oxo-3-oxabicyclo[3.2.1]octane-1-carboxamide
PubChem CID76553300
Molecular FormulaC11H17NO3
Molecular Weight211.26 g/mol
Exact Mass211.12
IUPAC Name5,8,8-trimethyl-2-oxo-3-oxabicyclo[3.2.1]octane-1-carboxamide
SMILESCC12CCC(C(N)=O)(C(=O)OC1)C2(C)C
InChIInChI=1S/C11H17NO3/c1-9(2)10(3)4-5-11(9,7(12)13)8(14)15-6-10/h4-6H2,1-3H3,(H2,12,13)
InChIKeyKJUYLIUONZGRQH-UHFFFAOYSA-N
XLogP0.84
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 5,8,8-trimethyl-2-oxo-3-oxabicyclo[3.2.1]octane-1-carboxamide?
The IUPAC name of 5,8,8-trimethyl-2-oxo-3-oxabicyclo[3.2.1]octane-1-carboxamide (CID 76553300) is 5,8,8-trimethyl-2-oxo-3-oxabicyclo[3.2.1]octane-1-carboxamide.
What is the SMILES notation for 5,8,8-trimethyl-2-oxo-3-oxabicyclo[3.2.1]octane-1-carboxamide?
The canonical SMILES for 5,8,8-trimethyl-2-oxo-3-oxabicyclo[3.2.1]octane-1-carboxamide is CC12CCC(C(N)=O)(C(=O)OC1)C2(C)C.
What is the InChIKey of 5,8,8-trimethyl-2-oxo-3-oxabicyclo[3.2.1]octane-1-carboxamide?
The InChIKey is KJUYLIUONZGRQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO3/c1-9(2)10(3)4-5-11(9,7(12)13)8(14)15-6-10/h4-6H2,1-3H3,(H2,12,13).
What are the key properties of 5,8,8-trimethyl-2-oxo-3-oxabicyclo[3.2.1]octane-1-carboxamide?
5,8,8-trimethyl-2-oxo-3-oxabicyclo[3.2.1]octane-1-carboxamide has a molecular weight of 211.26 g/mol, XLogP of 0.84, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8,8-trimethyl-2-oxo-3-oxabicyclo[3.2.1]octane-1-carboxamide is sourced from PubChem (CID 76553300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).