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

C13H19NO4 — CID 4730742

IUPACN-ethyl-5,8,8-trimethyl-2,4-dioxo-3-oxabicyclo[3.2.1]octane-1-carboxamide
SMILESCCNC(=O)C12CCC(C)(C(=O)OC1=O)C2(C)C
InChIInChI=1S/C13H19NO4/c1-5-14-8(15)13-7-6-12(4,11(13,2)3)9(16)18-10(13)17/h5-7H2,1-4H3,(H,14,15)
InChIKeyPPHJXOSXUJSMJV-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.02
Rot. Bonds2

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

N-ethyl-5,8,8-trimethyl-2,4-dioxo-3-oxabicyclo[3.2.1]octane-1-carboxamide (PubChem CID 4730742) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is N-ethyl-5,8,8-trimethyl-2,4-dioxo-3-oxabicyclo[3.2.1]octane-1-carboxamide.

Molecular Properties

Compound NameN-ethyl-5,8,8-trimethyl-2,4-dioxo-3-oxabicyclo[3.2.1]octane-1-carboxamide
PubChem CID4730742
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC NameN-ethyl-5,8,8-trimethyl-2,4-dioxo-3-oxabicyclo[3.2.1]octane-1-carboxamide
SMILESCCNC(=O)C12CCC(C)(C(=O)OC1=O)C2(C)C
InChIInChI=1S/C13H19NO4/c1-5-14-8(15)13-7-6-12(4,11(13,2)3)9(16)18-10(13)17/h5-7H2,1-4H3,(H,14,15)
InChIKeyPPHJXOSXUJSMJV-UHFFFAOYSA-N
XLogP1.02
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.02
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-ethyl-5,8,8-trimethyl-2,4-dioxo-3-oxabicyclo[3.2.1]octane-1-carboxamide?
The IUPAC name of N-ethyl-5,8,8-trimethyl-2,4-dioxo-3-oxabicyclo[3.2.1]octane-1-carboxamide (CID 4730742) is N-ethyl-5,8,8-trimethyl-2,4-dioxo-3-oxabicyclo[3.2.1]octane-1-carboxamide.
What is the SMILES notation for N-ethyl-5,8,8-trimethyl-2,4-dioxo-3-oxabicyclo[3.2.1]octane-1-carboxamide?
The canonical SMILES for N-ethyl-5,8,8-trimethyl-2,4-dioxo-3-oxabicyclo[3.2.1]octane-1-carboxamide is CCNC(=O)C12CCC(C)(C(=O)OC1=O)C2(C)C.
What is the InChIKey of N-ethyl-5,8,8-trimethyl-2,4-dioxo-3-oxabicyclo[3.2.1]octane-1-carboxamide?
The InChIKey is PPHJXOSXUJSMJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4/c1-5-14-8(15)13-7-6-12(4,11(13,2)3)9(16)18-10(13)17/h5-7H2,1-4H3,(H,14,15).
What are the key properties of N-ethyl-5,8,8-trimethyl-2,4-dioxo-3-oxabicyclo[3.2.1]octane-1-carboxamide?
N-ethyl-5,8,8-trimethyl-2,4-dioxo-3-oxabicyclo[3.2.1]octane-1-carboxamide has a molecular weight of 253.30 g/mol, XLogP of 1.02, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-5,8,8-trimethyl-2,4-dioxo-3-oxabicyclo[3.2.1]octane-1-carboxamide is sourced from PubChem (CID 4730742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).