4,7,7-trimethyl-1-(4-methylpiperazine-1-carbonyl)-2-oxabicyclo[2.2.1]heptan-3-one

C15H24N2O3 — CID 2974481

IUPAC4,7,7-trimethyl-1-(4-methylpiperazine-1-carbonyl)-2-oxabicyclo[2.2.1]heptan-3-one
SMILESCN1CCN(C(=O)C23CCC(C)(C(=O)O2)C3(C)C)CC1
InChIInChI=1S/C15H24N2O3/c1-13(2)14(3)5-6-15(13,20-12(14)19)11(18)17-9-7-16(4)8-10-17/h5-10H2,1-4H3
InChIKeyZKEJRROGUJNZQC-UHFFFAOYSA-N
MW280.37 g/mol
LogP0.88
Rot. Bonds1

About 4,7,7-trimethyl-1-(4-methylpiperazine-1-carbonyl)-2-oxabicyclo[2.2.1]heptan-3-one

4,7,7-trimethyl-1-(4-methylpiperazine-1-carbonyl)-2-oxabicyclo[2.2.1]heptan-3-one (PubChem CID 2974481) has the molecular formula C15H24N2O3 and a molecular weight of 280.37 g/mol. Its IUPAC name is 4,7,7-trimethyl-1-(4-methylpiperazine-1-carbonyl)-2-oxabicyclo[2.2.1]heptan-3-one.

Molecular Properties

Compound Name4,7,7-trimethyl-1-(4-methylpiperazine-1-carbonyl)-2-oxabicyclo[2.2.1]heptan-3-one
PubChem CID2974481
Molecular FormulaC15H24N2O3
Molecular Weight280.37 g/mol
Exact Mass280.18
IUPAC Name4,7,7-trimethyl-1-(4-methylpiperazine-1-carbonyl)-2-oxabicyclo[2.2.1]heptan-3-one
SMILESCN1CCN(C(=O)C23CCC(C)(C(=O)O2)C3(C)C)CC1
InChIInChI=1S/C15H24N2O3/c1-13(2)14(3)5-6-15(13,20-12(14)19)11(18)17-9-7-16(4)8-10-17/h5-10H2,1-4H3
InChIKeyZKEJRROGUJNZQC-UHFFFAOYSA-N
XLogP0.88
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4,7,7-trimethyl-1-(4-methylpiperazine-1-carbonyl)-2-oxabicyclo[2.2.1]heptan-3-one with MolForge

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Related Compounds

(1S,4R)-4,7,7-trimethyl-1-[4-[(1S,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]piperazine-1-carbonyl]-2-oxabicyclo[2.2.1]heptan-3-one
CID 98135831
(1R,4S)-1-(azepane-1-carbonyl)-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one
CID 737378
(1R,4R)-4,7,7-trimethyl-1-(thiomorpholine-4-carbonyl)-2-oxabicyclo[2.2.1]heptan-3-one
CID 50936358
(1S,4S)-4,7,7-trimethyl-N-(4-methylpiperazin-1-yl)-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
CID 98144030
(1R,4R)-4,7,7-trimethyl-1-[(3S)-3-methylpiperidine-1-carbonyl]-2-oxabicyclo[2.2.1]heptan-3-one
CID 50898108
(1S,4S)-1-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one
CID 98085922
(1R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylic acid
CID 10145242
(1R,4S)-1-acetyl-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one
CID 58715389
4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbothioic S-acid
CID 15913578
(1R,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
CID 6544486
4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
CID 3787128
(1R,4R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one
CID 98144027

Frequently Asked Questions

What is the IUPAC name of 4,7,7-trimethyl-1-(4-methylpiperazine-1-carbonyl)-2-oxabicyclo[2.2.1]heptan-3-one?
The IUPAC name of 4,7,7-trimethyl-1-(4-methylpiperazine-1-carbonyl)-2-oxabicyclo[2.2.1]heptan-3-one (CID 2974481) is 4,7,7-trimethyl-1-(4-methylpiperazine-1-carbonyl)-2-oxabicyclo[2.2.1]heptan-3-one.
What is the SMILES notation for 4,7,7-trimethyl-1-(4-methylpiperazine-1-carbonyl)-2-oxabicyclo[2.2.1]heptan-3-one?
The canonical SMILES for 4,7,7-trimethyl-1-(4-methylpiperazine-1-carbonyl)-2-oxabicyclo[2.2.1]heptan-3-one is CN1CCN(C(=O)C23CCC(C)(C(=O)O2)C3(C)C)CC1.
What is the InChIKey of 4,7,7-trimethyl-1-(4-methylpiperazine-1-carbonyl)-2-oxabicyclo[2.2.1]heptan-3-one?
The InChIKey is ZKEJRROGUJNZQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O3/c1-13(2)14(3)5-6-15(13,20-12(14)19)11(18)17-9-7-16(4)8-10-17/h5-10H2,1-4H3.
What are the key properties of 4,7,7-trimethyl-1-(4-methylpiperazine-1-carbonyl)-2-oxabicyclo[2.2.1]heptan-3-one?
4,7,7-trimethyl-1-(4-methylpiperazine-1-carbonyl)-2-oxabicyclo[2.2.1]heptan-3-one has a molecular weight of 280.37 g/mol, XLogP of 0.88, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7,7-trimethyl-1-(4-methylpiperazine-1-carbonyl)-2-oxabicyclo[2.2.1]heptan-3-one is sourced from PubChem (CID 2974481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).