(2R,5R)-5-tert-butyl-1,2-dimethylpiperidin-1-ium-3-one

C11H22NO+ — CID 7201222

IUPAC(2R,5R)-5-tert-butyl-1,2-dimethylpiperidin-1-ium-3-one
SMILESC[C@@H]1C(=O)C[C@H](C(C)(C)C)C[NH+]1C
InChIInChI=1S/C11H21NO/c1-8-10(13)6-9(7-12(8)5)11(2,3)4/h8-9H,6-7H2,1-5H3/p+1/t8-,9+/m1/s1
InChIKeyXDPTWFUYZSATFF-BDAKNGLRSA-O
MW184.30 g/mol
LogP0.52
Rot. Bonds

About (2R,5R)-5-tert-butyl-1,2-dimethylpiperidin-1-ium-3-one

(2R,5R)-5-tert-butyl-1,2-dimethylpiperidin-1-ium-3-one (PubChem CID 7201222) has the molecular formula C11H22NO+ and a molecular weight of 184.30 g/mol. Its IUPAC name is (2R,5R)-5-tert-butyl-1,2-dimethylpiperidin-1-ium-3-one.

Molecular Properties

Compound Name(2R,5R)-5-tert-butyl-1,2-dimethylpiperidin-1-ium-3-one
PubChem CID7201222
Molecular FormulaC11H22NO+
Molecular Weight184.30 g/mol
Exact Mass184.17
IUPAC Name(2R,5R)-5-tert-butyl-1,2-dimethylpiperidin-1-ium-3-one
SMILESC[C@@H]1C(=O)C[C@H](C(C)(C)C)C[NH+]1C
InChIInChI=1S/C11H21NO/c1-8-10(13)6-9(7-12(8)5)11(2,3)4/h8-9H,6-7H2,1-5H3/p+1/t8-,9+/m1/s1
InChIKeyXDPTWFUYZSATFF-BDAKNGLRSA-O
XLogP0.52
TPSA21.51 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.30
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2,6-Ditertiarybutylpiperidine-4-one
CID 59253684
5-Tert-butyl-1,2-dimethylpiperidin-3-one
CID 3941932
4-t-Butylpiperid-3-one
CID 58530875
2,6-Ditert-butyl-3-methylpiperidin-4-one
CID 76311861
2,2-Dimethyl-1-[3-(trifluoromethyl)piperidin-2-yl]propan-1-one
CID 121368340
2,2-Dimethyl-1-[3,4,6-trimethyl-5-(trifluoromethyl)piperidin-2-yl]propan-1-one
CID 176832671
1-[3,5-Dimethyl-4-(trifluoromethyl)piperidin-2-yl]-2,2-dimethylpropan-1-one
CID 176832685
1-[3-(Difluoromethyl)piperidin-2-yl]-2,2-dimethylpropan-1-one
CID 176832695
1-[4-(Difluoromethyl)-3-methylpiperidin-2-yl]-2,2-dimethylpropan-1-one
CID 176832844
1-[4,6-Dimethyl-5-(trifluoromethyl)piperidin-2-yl]-2,2-dimethylpropan-1-one
CID 176832930
1-[5-(Difluoromethyl)-3-methylpiperidin-2-yl]-2,2-dimethylpropan-1-one
CID 176832948
2,2-Dimethyl-1-[3-methyl-5-(trifluoromethyl)piperidin-2-yl]propan-1-one
CID 176833520

Frequently Asked Questions

What is the IUPAC name of (2R,5R)-5-tert-butyl-1,2-dimethylpiperidin-1-ium-3-one?
The IUPAC name of (2R,5R)-5-tert-butyl-1,2-dimethylpiperidin-1-ium-3-one (CID 7201222) is (2R,5R)-5-tert-butyl-1,2-dimethylpiperidin-1-ium-3-one.
What is the SMILES notation for (2R,5R)-5-tert-butyl-1,2-dimethylpiperidin-1-ium-3-one?
The canonical SMILES for (2R,5R)-5-tert-butyl-1,2-dimethylpiperidin-1-ium-3-one is C[C@@H]1C(=O)C[C@H](C(C)(C)C)C[NH+]1C.
What is the InChIKey of (2R,5R)-5-tert-butyl-1,2-dimethylpiperidin-1-ium-3-one?
The InChIKey is XDPTWFUYZSATFF-BDAKNGLRSA-O. The full InChI is InChI=1S/C11H21NO/c1-8-10(13)6-9(7-12(8)5)11(2,3)4/h8-9H,6-7H2,1-5H3/p+1/t8-,9+/m1/s1.
What are the key properties of (2R,5R)-5-tert-butyl-1,2-dimethylpiperidin-1-ium-3-one?
(2R,5R)-5-tert-butyl-1,2-dimethylpiperidin-1-ium-3-one has a molecular weight of 184.30 g/mol, XLogP of 0.52, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R)-5-tert-butyl-1,2-dimethylpiperidin-1-ium-3-one is sourced from PubChem (CID 7201222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).