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

C17H27NO4 — CID 4730747

IUPAC5,8,8-trimethyl-2,4-dioxo-N,N-dipropyl-3-oxabicyclo[3.2.1]octane-1-carboxamide
SMILESCCCN(CCC)C(=O)C12CCC(C)(C(=O)OC1=O)C2(C)C
InChIInChI=1S/C17H27NO4/c1-6-10-18(11-7-2)12(19)17-9-8-16(5,15(17,3)4)13(20)22-14(17)21/h6-11H2,1-5H3
InChIKeySHIUBVUTJDOWOV-UHFFFAOYSA-N
MW309.41 g/mol
LogP2.53
Rot. Bonds5

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

5,8,8-trimethyl-2,4-dioxo-N,N-dipropyl-3-oxabicyclo[3.2.1]octane-1-carboxamide (PubChem CID 4730747) has the molecular formula C17H27NO4 and a molecular weight of 309.41 g/mol. Its IUPAC name is 5,8,8-trimethyl-2,4-dioxo-N,N-dipropyl-3-oxabicyclo[3.2.1]octane-1-carboxamide.

Molecular Properties

Compound Name5,8,8-trimethyl-2,4-dioxo-N,N-dipropyl-3-oxabicyclo[3.2.1]octane-1-carboxamide
PubChem CID4730747
Molecular FormulaC17H27NO4
Molecular Weight309.41 g/mol
Exact Mass309.19
IUPAC Name5,8,8-trimethyl-2,4-dioxo-N,N-dipropyl-3-oxabicyclo[3.2.1]octane-1-carboxamide
SMILESCCCN(CCC)C(=O)C12CCC(C)(C(=O)OC1=O)C2(C)C
InChIInChI=1S/C17H27NO4/c1-6-10-18(11-7-2)12(19)17-9-8-16(5,15(17,3)4)13(20)22-14(17)21/h6-11H2,1-5H3
InChIKeySHIUBVUTJDOWOV-UHFFFAOYSA-N
XLogP2.53
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5,8,8-trimethyl-2,4-dioxo-N,N-dipropyl-3-oxabicyclo[3.2.1]octane-1-carboxamide with MolForge

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Related Compounds

(1R,5S)-5,8,8-trimethyl-2,4-dioxo-3-oxabicyclo[3.2.1]octane-1-carboxylic acid
CID 95370832
N-ethyl-5,8,8-trimethyl-2,4-dioxo-3-oxabicyclo[3.2.1]octane-1-carboxamide
CID 4730742
(1S,5R)-5,8,8-trimethyl-2,4-dioxo-3-oxabicyclo[3.2.1]octane-1-carboxamide
CID 98135698
(1S,4R)-N,N-bis(2-cyanoethyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
CID 2129745
4-ethyl-N-(2-hydroxyethyl)-N-propylpiperidine-4-carboxamide
CID 63128322
1-amino-N,N-dipropylcyclobutane-1-carboxamide
CID 81167159
N-(3-chlorophenyl)-5,8,8-trimethyl-2,4-dioxo-3-oxabicyclo[3.2.1]octane-1-carboxamide
CID 4730804
1-amino-N-(2-hydroxyethyl)-N-propylcyclopropane-1-carboxamide
CID 65466619
(1R,4S)-4,7,7-trimethyl-N,N-bis(2-methylpropyl)-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
CID 829675
(1S,5S)-1,5-dimethyl-3-oxabicyclo[3.1.0]hexane-2,4-dione
CID 98524070
(3Z)-N,N-dibenzyl-3-hydroxyimino-4,7,7-trimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 6416641
1-cyano-N,N-dipropylcyclopentane-1-carboxamide
CID 60719042

Frequently Asked Questions

What is the IUPAC name of 5,8,8-trimethyl-2,4-dioxo-N,N-dipropyl-3-oxabicyclo[3.2.1]octane-1-carboxamide?
The IUPAC name of 5,8,8-trimethyl-2,4-dioxo-N,N-dipropyl-3-oxabicyclo[3.2.1]octane-1-carboxamide (CID 4730747) is 5,8,8-trimethyl-2,4-dioxo-N,N-dipropyl-3-oxabicyclo[3.2.1]octane-1-carboxamide.
What is the SMILES notation for 5,8,8-trimethyl-2,4-dioxo-N,N-dipropyl-3-oxabicyclo[3.2.1]octane-1-carboxamide?
The canonical SMILES for 5,8,8-trimethyl-2,4-dioxo-N,N-dipropyl-3-oxabicyclo[3.2.1]octane-1-carboxamide is CCCN(CCC)C(=O)C12CCC(C)(C(=O)OC1=O)C2(C)C.
What is the InChIKey of 5,8,8-trimethyl-2,4-dioxo-N,N-dipropyl-3-oxabicyclo[3.2.1]octane-1-carboxamide?
The InChIKey is SHIUBVUTJDOWOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO4/c1-6-10-18(11-7-2)12(19)17-9-8-16(5,15(17,3)4)13(20)22-14(17)21/h6-11H2,1-5H3.
What are the key properties of 5,8,8-trimethyl-2,4-dioxo-N,N-dipropyl-3-oxabicyclo[3.2.1]octane-1-carboxamide?
5,8,8-trimethyl-2,4-dioxo-N,N-dipropyl-3-oxabicyclo[3.2.1]octane-1-carboxamide has a molecular weight of 309.41 g/mol, XLogP of 2.53, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8,8-trimethyl-2,4-dioxo-N,N-dipropyl-3-oxabicyclo[3.2.1]octane-1-carboxamide is sourced from PubChem (CID 4730747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).