N,5,8,8-tetramethyl-2,4-dioxo-3-oxabicyclo[3.2.1]octane-1-carboxamide

C12H17NO4 — CID 4730741

IUPACN,5,8,8-tetramethyl-2,4-dioxo-3-oxabicyclo[3.2.1]octane-1-carboxamide
SMILESCNC(=O)C12CCC(C)(C(=O)OC1=O)C2(C)C
InChIInChI=1S/C12H17NO4/c1-10(2)11(3)5-6-12(10,7(14)13-4)9(16)17-8(11)15/h5-6H2,1-4H3,(H,13,14)
InChIKeyNVILDHNCOXIUEI-UHFFFAOYSA-N
MW239.27 g/mol
LogP0.63
Rot. Bonds1

About N,5,8,8-tetramethyl-2,4-dioxo-3-oxabicyclo[3.2.1]octane-1-carboxamide

N,5,8,8-tetramethyl-2,4-dioxo-3-oxabicyclo[3.2.1]octane-1-carboxamide (PubChem CID 4730741) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is N,5,8,8-tetramethyl-2,4-dioxo-3-oxabicyclo[3.2.1]octane-1-carboxamide.

Molecular Properties

Compound NameN,5,8,8-tetramethyl-2,4-dioxo-3-oxabicyclo[3.2.1]octane-1-carboxamide
PubChem CID4730741
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC NameN,5,8,8-tetramethyl-2,4-dioxo-3-oxabicyclo[3.2.1]octane-1-carboxamide
SMILESCNC(=O)C12CCC(C)(C(=O)OC1=O)C2(C)C
InChIInChI=1S/C12H17NO4/c1-10(2)11(3)5-6-12(10,7(14)13-4)9(16)17-8(11)15/h5-6H2,1-4H3,(H,13,14)
InChIKeyNVILDHNCOXIUEI-UHFFFAOYSA-N
XLogP0.63
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 50.63
H-Bond Donors ≤ 51
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 N,5,8,8-tetramethyl-2,4-dioxo-3-oxabicyclo[3.2.1]octane-1-carboxamide?
The IUPAC name of N,5,8,8-tetramethyl-2,4-dioxo-3-oxabicyclo[3.2.1]octane-1-carboxamide (CID 4730741) is N,5,8,8-tetramethyl-2,4-dioxo-3-oxabicyclo[3.2.1]octane-1-carboxamide.
What is the SMILES notation for N,5,8,8-tetramethyl-2,4-dioxo-3-oxabicyclo[3.2.1]octane-1-carboxamide?
The canonical SMILES for N,5,8,8-tetramethyl-2,4-dioxo-3-oxabicyclo[3.2.1]octane-1-carboxamide is CNC(=O)C12CCC(C)(C(=O)OC1=O)C2(C)C.
What is the InChIKey of N,5,8,8-tetramethyl-2,4-dioxo-3-oxabicyclo[3.2.1]octane-1-carboxamide?
The InChIKey is NVILDHNCOXIUEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4/c1-10(2)11(3)5-6-12(10,7(14)13-4)9(16)17-8(11)15/h5-6H2,1-4H3,(H,13,14).
What are the key properties of N,5,8,8-tetramethyl-2,4-dioxo-3-oxabicyclo[3.2.1]octane-1-carboxamide?
N,5,8,8-tetramethyl-2,4-dioxo-3-oxabicyclo[3.2.1]octane-1-carboxamide has a molecular weight of 239.27 g/mol, XLogP of 0.63, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,5,8,8-tetramethyl-2,4-dioxo-3-oxabicyclo[3.2.1]octane-1-carboxamide is sourced from PubChem (CID 4730741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).