7-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine

C17H32N2O — CID 104985317

IUPAC7-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine
SMILESC[C@@H]1CCC[C@H](C)N1CC1(N)C2CCCOC2C1(C)C
InChIInChI=1S/C17H32N2O/c1-12-7-5-8-13(2)19(12)11-17(18)14-9-6-10-20-15(14)16(17,3)4/h12-15H,5-11,18H2,1-4H3/t12-,13+,14?,15?,17?
InChIKeyIBFQVKITPQWMNV-AWUBJEIQSA-N
MW280.46 g/mol
LogP2.78
Rot. Bonds2

About 7-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine

7-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine (PubChem CID 104985317) has the molecular formula C17H32N2O and a molecular weight of 280.46 g/mol. Its IUPAC name is 7-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine.

Molecular Properties

Compound Name7-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine
PubChem CID104985317
Molecular FormulaC17H32N2O
Molecular Weight280.46 g/mol
Exact Mass280.25
IUPAC Name7-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine
SMILESC[C@@H]1CCC[C@H](C)N1CC1(N)C2CCCOC2C1(C)C
InChIInChI=1S/C17H32N2O/c1-12-7-5-8-13(2)19(12)11-17(18)14-9-6-10-20-15(14)16(17,3)4/h12-15H,5-11,18H2,1-4H3/t12-,13+,14?,15?,17?
InChIKeyIBFQVKITPQWMNV-AWUBJEIQSA-N
XLogP2.78
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.46
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 7-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine with MolForge

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Related Compounds

8,8-dimethyl-N-[2-(3-methylmorpholin-4-yl)propyl]-2-oxabicyclo[4.2.0]octan-7-amine
CID 75516169
8,8-Dimethyl-7-[(4,4,4-trifluorobutan-2-ylamino)methyl]-2-oxabicyclo[4.2.0]octan-7-amine
CID 105946209
8,8-Dimethyl-7-[[methyl(2,2,2-trifluoroethyl)amino]methyl]-2-oxabicyclo[4.2.0]octan-7-amine
CID 114947344
7-[[Ethyl(2,2,2-trifluoroethyl)amino]methyl]-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine
CID 114947717
7-[[Cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine
CID 114947730
8,8-Dimethyl-7-[[propyl(2,2,2-trifluoroethyl)amino]methyl]-2-oxabicyclo[4.2.0]octan-7-amine
CID 114947733
8,8-Dimethyl-7-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]-2-oxabicyclo[4.2.0]octan-7-amine
CID 114947735
8,8-Dimethyl-7-[[methyl(3,3,3-trifluoropropyl)amino]methyl]-2-oxabicyclo[4.2.0]octan-7-amine
CID 114948111
7-[[2,2-Difluoroethyl(methyl)amino]methyl]-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine
CID 114948361
1-(4-Ethylpiperazin-1-yl)-2,4-dimethyl-4-(oxan-2-yl)pentan-2-amine
CID 156130701
[4-(4-Tert-butylpiperidin-1-yl)-2-propyloxan-4-yl]methanamine
CID 64107845
[4-(4-Tert-butylpiperidin-1-yl)-2-propan-2-yloxan-4-yl]methanamine
CID 64108050

Frequently Asked Questions

What is the IUPAC name of 7-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine?
The IUPAC name of 7-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine (CID 104985317) is 7-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine.
What is the SMILES notation for 7-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine?
The canonical SMILES for 7-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine is C[C@@H]1CCC[C@H](C)N1CC1(N)C2CCCOC2C1(C)C.
What is the InChIKey of 7-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine?
The InChIKey is IBFQVKITPQWMNV-AWUBJEIQSA-N. The full InChI is InChI=1S/C17H32N2O/c1-12-7-5-8-13(2)19(12)11-17(18)14-9-6-10-20-15(14)16(17,3)4/h12-15H,5-11,18H2,1-4H3/t12-,13+,14?,15?,17?.
What are the key properties of 7-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine?
7-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine has a molecular weight of 280.46 g/mol, XLogP of 2.78, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine is sourced from PubChem (CID 104985317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).