4,7,7-trimethyl-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)-2-oxabicyclo[2.2.1]heptan-3-one

C20H31NO3 — CID 2921788

IUPAC4,7,7-trimethyl-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)-2-oxabicyclo[2.2.1]heptan-3-one
SMILESCC1(C)CC2CC(C)(CN2C(=O)C23CCC(C)(C(=O)O2)C3(C)C)C1
InChIInChI=1S/C20H31NO3/c1-16(2)9-13-10-18(5,11-16)12-21(13)14(22)20-8-7-19(6,15(23)24-20)17(20,3)4/h13H,7-12H2,1-6H3
InChIKeyKUFRUMHEWLMNLW-UHFFFAOYSA-N
MW333.47 g/mol
LogP3.54
Rot. Bonds1

About 4,7,7-trimethyl-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)-2-oxabicyclo[2.2.1]heptan-3-one

4,7,7-trimethyl-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)-2-oxabicyclo[2.2.1]heptan-3-one (PubChem CID 2921788) has the molecular formula C20H31NO3 and a molecular weight of 333.47 g/mol. Its IUPAC name is 4,7,7-trimethyl-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)-2-oxabicyclo[2.2.1]heptan-3-one.

Molecular Properties

Compound Name4,7,7-trimethyl-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)-2-oxabicyclo[2.2.1]heptan-3-one
PubChem CID2921788
Molecular FormulaC20H31NO3
Molecular Weight333.47 g/mol
Exact Mass333.23
IUPAC Name4,7,7-trimethyl-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)-2-oxabicyclo[2.2.1]heptan-3-one
SMILESCC1(C)CC2CC(C)(CN2C(=O)C23CCC(C)(C(=O)O2)C3(C)C)C1
InChIInChI=1S/C20H31NO3/c1-16(2)9-13-10-18(5,11-16)12-21(13)14(22)20-8-7-19(6,15(23)24-20)17(20,3)4/h13H,7-12H2,1-6H3
InChIKeyKUFRUMHEWLMNLW-UHFFFAOYSA-N
XLogP3.54
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.47
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,7,7-trimethyl-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)-2-oxabicyclo[2.2.1]heptan-3-one?
The IUPAC name of 4,7,7-trimethyl-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)-2-oxabicyclo[2.2.1]heptan-3-one (CID 2921788) is 4,7,7-trimethyl-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)-2-oxabicyclo[2.2.1]heptan-3-one.
What is the SMILES notation for 4,7,7-trimethyl-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)-2-oxabicyclo[2.2.1]heptan-3-one?
The canonical SMILES for 4,7,7-trimethyl-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)-2-oxabicyclo[2.2.1]heptan-3-one is CC1(C)CC2CC(C)(CN2C(=O)C23CCC(C)(C(=O)O2)C3(C)C)C1.
What is the InChIKey of 4,7,7-trimethyl-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)-2-oxabicyclo[2.2.1]heptan-3-one?
The InChIKey is KUFRUMHEWLMNLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31NO3/c1-16(2)9-13-10-18(5,11-16)12-21(13)14(22)20-8-7-19(6,15(23)24-20)17(20,3)4/h13H,7-12H2,1-6H3.
What are the key properties of 4,7,7-trimethyl-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)-2-oxabicyclo[2.2.1]heptan-3-one?
4,7,7-trimethyl-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)-2-oxabicyclo[2.2.1]heptan-3-one has a molecular weight of 333.47 g/mol, XLogP of 3.54, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7,7-trimethyl-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)-2-oxabicyclo[2.2.1]heptan-3-one is sourced from PubChem (CID 2921788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).