3,3,4,7,7-pentamethyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one

C12H19NO2 — CID 118424370

IUPAC3,3,4,7,7-pentamethyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one
SMILESCC1(C)OCC2C3C(C)(C)C3(C)C(=O)N21
InChIInChI=1S/C12H19NO2/c1-10(2)8-7-6-15-11(3,4)13(7)9(14)12(8,10)5/h7-8H,6H2,1-5H3
InChIKeyZMEWEVATKZZNBM-UHFFFAOYSA-N
MW209.29 g/mol
LogP1.63
Rot. Bonds

About 3,3,4,7,7-pentamethyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one

3,3,4,7,7-pentamethyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one (PubChem CID 118424370) has the molecular formula C12H19NO2 and a molecular weight of 209.29 g/mol. Its IUPAC name is 3,3,4,7,7-pentamethyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one.

Molecular Properties

Compound Name3,3,4,7,7-pentamethyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one
PubChem CID118424370
Molecular FormulaC12H19NO2
Molecular Weight209.29 g/mol
Exact Mass209.14
IUPAC Name3,3,4,7,7-pentamethyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one
SMILESCC1(C)OCC2C3C(C)(C)C3(C)C(=O)N21
InChIInChI=1S/C12H19NO2/c1-10(2)8-7-6-15-11(3,4)13(7)9(14)12(8,10)5/h7-8H,6H2,1-5H3
InChIKeyZMEWEVATKZZNBM-UHFFFAOYSA-N
XLogP1.63
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,3,4,7,7-pentamethyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one?
The IUPAC name of 3,3,4,7,7-pentamethyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one (CID 118424370) is 3,3,4,7,7-pentamethyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one.
What is the SMILES notation for 3,3,4,7,7-pentamethyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one?
The canonical SMILES for 3,3,4,7,7-pentamethyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one is CC1(C)OCC2C3C(C)(C)C3(C)C(=O)N21.
What is the InChIKey of 3,3,4,7,7-pentamethyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one?
The InChIKey is ZMEWEVATKZZNBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2/c1-10(2)8-7-6-15-11(3,4)13(7)9(14)12(8,10)5/h7-8H,6H2,1-5H3.
What are the key properties of 3,3,4,7,7-pentamethyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one?
3,3,4,7,7-pentamethyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one has a molecular weight of 209.29 g/mol, XLogP of 1.63, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,7,7-pentamethyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one is sourced from PubChem (CID 118424370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).