1,8,8-trimethyl-2-azabicyclo[3.2.1]octane;1,8,8-trimethyl-2-azabicyclo[3.2.1]octan-3-one;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one

C30H52N2O2 — CID 159556446

IUPAC1,8,8-trimethyl-2-azabicyclo[3.2.1]octane;1,8,8-trimethyl-2-azabicyclo[3.2.1]octan-3-one;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
SMILESCC12CCC(CC(=O)N1)C2(C)C.CC12CCC(CC1=O)C2(C)C.CC12CCC(CCN1)C2(C)C
InChIInChI=1S/C10H17NO.C10H19N.C10H16O/c1-9(2)7-4-5-10(9,3)11-8(12)6-7;1-9(2)8-4-6-10(9,3)11-7-5-8;1-9(2)7-4-5-10(9,3)8(11)6-7/h7H,4-6H2,1-3H3,(H,11,12);8,11H,4-7H2,1-3H3;7H,4-6H2,1-3H3
InChIKeyMGAXSHCLQFBJPK-UHFFFAOYSA-N
MW472.76 g/mol
LogP6.28
Rot. Bonds

About 1,8,8-trimethyl-2-azabicyclo[3.2.1]octane;1,8,8-trimethyl-2-azabicyclo[3.2.1]octan-3-one;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one

1,8,8-trimethyl-2-azabicyclo[3.2.1]octane;1,8,8-trimethyl-2-azabicyclo[3.2.1]octan-3-one;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one (PubChem CID 159556446) has the molecular formula C30H52N2O2 and a molecular weight of 472.76 g/mol. Its IUPAC name is 1,8,8-trimethyl-2-azabicyclo[3.2.1]octane;1,8,8-trimethyl-2-azabicyclo[3.2.1]octan-3-one;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name1,8,8-trimethyl-2-azabicyclo[3.2.1]octane;1,8,8-trimethyl-2-azabicyclo[3.2.1]octan-3-one;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
PubChem CID159556446
Molecular FormulaC30H52N2O2
Molecular Weight472.76 g/mol
Exact Mass472.40
IUPAC Name1,8,8-trimethyl-2-azabicyclo[3.2.1]octane;1,8,8-trimethyl-2-azabicyclo[3.2.1]octan-3-one;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
SMILESCC12CCC(CC(=O)N1)C2(C)C.CC12CCC(CC1=O)C2(C)C.CC12CCC(CCN1)C2(C)C
InChIInChI=1S/C10H17NO.C10H19N.C10H16O/c1-9(2)7-4-5-10(9,3)11-8(12)6-7;1-9(2)8-4-6-10(9,3)11-7-5-8;1-9(2)7-4-5-10(9,3)8(11)6-7/h7H,4-6H2,1-3H3,(H,11,12);8,11H,4-7H2,1-3H3;7H,4-6H2,1-3H3
InChIKeyMGAXSHCLQFBJPK-UHFFFAOYSA-N
XLogP6.28
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.76
LogP ≤ 56.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1,8,8-trimethyl-2-azabicyclo[3.2.1]octane;1,8,8-trimethyl-2-azabicyclo[3.2.1]octan-3-one;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one with MolForge

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Related Compounds

sulfane;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 174955464
methanol;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 19002656
1,7-dimethyl-7-(trideuteriomethyl)bicyclo[2.2.1]heptan-2-one
CID 170691417
sulfuryl dichloride;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 18963492
1,7,7-trimethylbicyclo[2.2.1]heptan-2-one;urea
CID 162060866
dibismuth;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one;tricarbonate
CID 158108968
azanium;methyl sulfate;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 160904354
ethanesulfonic acid;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 161096560
terephthalic acid;bis(1,7,7-trimethylbicyclo[2.2.1]heptan-2-one)
CID 158933619
phenol;selane;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 172999582
2-hydroxyethanesulfonic acid;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 162112079
(1S,4S,7S)-7-(fluoromethyl)-1,7-dimethylbicyclo[2.2.1]heptan-2-one
CID 129418603

Frequently Asked Questions

What is the IUPAC name of 1,8,8-trimethyl-2-azabicyclo[3.2.1]octane;1,8,8-trimethyl-2-azabicyclo[3.2.1]octan-3-one;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
The IUPAC name of 1,8,8-trimethyl-2-azabicyclo[3.2.1]octane;1,8,8-trimethyl-2-azabicyclo[3.2.1]octan-3-one;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one (CID 159556446) is 1,8,8-trimethyl-2-azabicyclo[3.2.1]octane;1,8,8-trimethyl-2-azabicyclo[3.2.1]octan-3-one;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for 1,8,8-trimethyl-2-azabicyclo[3.2.1]octane;1,8,8-trimethyl-2-azabicyclo[3.2.1]octan-3-one;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
The canonical SMILES for 1,8,8-trimethyl-2-azabicyclo[3.2.1]octane;1,8,8-trimethyl-2-azabicyclo[3.2.1]octan-3-one;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one is CC12CCC(CC(=O)N1)C2(C)C.CC12CCC(CC1=O)C2(C)C.CC12CCC(CCN1)C2(C)C.
What is the InChIKey of 1,8,8-trimethyl-2-azabicyclo[3.2.1]octane;1,8,8-trimethyl-2-azabicyclo[3.2.1]octan-3-one;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
The InChIKey is MGAXSHCLQFBJPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO.C10H19N.C10H16O/c1-9(2)7-4-5-10(9,3)11-8(12)6-7;1-9(2)8-4-6-10(9,3)11-7-5-8;1-9(2)7-4-5-10(9,3)8(11)6-7/h7H,4-6H2,1-3H3,(H,11,12);8,11H,4-7H2,1-3H3;7H,4-6H2,1-3H3.
What are the key properties of 1,8,8-trimethyl-2-azabicyclo[3.2.1]octane;1,8,8-trimethyl-2-azabicyclo[3.2.1]octan-3-one;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
1,8,8-trimethyl-2-azabicyclo[3.2.1]octane;1,8,8-trimethyl-2-azabicyclo[3.2.1]octan-3-one;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one has a molecular weight of 472.76 g/mol, XLogP of 6.28, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8,8-trimethyl-2-azabicyclo[3.2.1]octane;1,8,8-trimethyl-2-azabicyclo[3.2.1]octan-3-one;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 159556446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).