[2-(tert-butylamino)-2-oxoethyl]-[(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]-methylazanium

C17H34N3O2+ — CID 8767382

IUPAC[2-(tert-butylamino)-2-oxoethyl]-[(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]-methylazanium
SMILESC[C@@H]1CCC[C@H](C)N1C(=O)[C@@H](C)[NH+](C)CC(=O)NC(C)(C)C
InChIInChI=1S/C17H33N3O2/c1-12-9-8-10-13(2)20(12)16(22)14(3)19(7)11-15(21)18-17(4,5)6/h12-14H,8-11H2,1-7H3,(H,18,21)/p+1/t12-,13+,14-/m1/s1
InChIKeyVWKUJYIQYPPPHW-HZSPNIEDSA-O
MW312.48 g/mol
LogP0.59
Rot. Bonds4

About [2-(tert-butylamino)-2-oxoethyl]-[(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]-methylazanium

[2-(tert-butylamino)-2-oxoethyl]-[(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]-methylazanium (PubChem CID 8767382) has the molecular formula C17H34N3O2+ and a molecular weight of 312.48 g/mol. Its IUPAC name is [2-(tert-butylamino)-2-oxoethyl]-[(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]-methylazanium.

Molecular Properties

Compound Name[2-(tert-butylamino)-2-oxoethyl]-[(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]-methylazanium
PubChem CID8767382
Molecular FormulaC17H34N3O2+
Molecular Weight312.48 g/mol
Exact Mass312.26
IUPAC Name[2-(tert-butylamino)-2-oxoethyl]-[(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]-methylazanium
SMILESC[C@@H]1CCC[C@H](C)N1C(=O)[C@@H](C)[NH+](C)CC(=O)NC(C)(C)C
InChIInChI=1S/C17H33N3O2/c1-12-9-8-10-13(2)20(12)16(22)14(3)19(7)11-15(21)18-17(4,5)6/h12-14H,8-11H2,1-7H3,(H,18,21)/p+1/t12-,13+,14-/m1/s1
InChIKeyVWKUJYIQYPPPHW-HZSPNIEDSA-O
XLogP0.59
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.48
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

[2-(2,6-dichloroanilino)-2-oxoethyl]-[(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]-methylazanium
CID 9287008
[2-(2-chloroanilino)-2-oxoethyl]-[(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]-methylazanium
CID 9036594
[2-(tert-butylamino)-2-oxoethyl]-[(2R)-1-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl]-methylazanium
CID 11933092
[2-(tert-butylamino)-2-oxoethyl]-[(2R)-1-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl]-methylazanium
CID 11933094
(2S,6R)-N-tert-butyl-2,6-dimethylpiperidine-1-carboxamide
CID 104967122
[2-(4-acetamidoanilino)-2-oxoethyl]-[(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]-ethylazanium
CID 11933173
[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium
CID 8912639
1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-methoxypropan-1-one
CID 103715028
(2R)-2-amino-1-(2,6-dimethylpiperidin-1-yl)-3,3-dimethylbutan-1-one
CID 103928383
[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl-[2-(tert-butylamino)-2-oxoethyl]-methylazanium
CID 11938519
2-[[(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]azaniumyl]ethyl-dimethylazanium
CID 7437274
2,2-dichloro-1-(2,6-dimethylpiperidin-1-yl)ethanone
CID 3699318

Frequently Asked Questions

What is the IUPAC name of [2-(tert-butylamino)-2-oxoethyl]-[(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]-methylazanium?
The IUPAC name of [2-(tert-butylamino)-2-oxoethyl]-[(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]-methylazanium (CID 8767382) is [2-(tert-butylamino)-2-oxoethyl]-[(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]-methylazanium.
What is the SMILES notation for [2-(tert-butylamino)-2-oxoethyl]-[(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]-methylazanium?
The canonical SMILES for [2-(tert-butylamino)-2-oxoethyl]-[(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]-methylazanium is C[C@@H]1CCC[C@H](C)N1C(=O)[C@@H](C)[NH+](C)CC(=O)NC(C)(C)C.
What is the InChIKey of [2-(tert-butylamino)-2-oxoethyl]-[(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]-methylazanium?
The InChIKey is VWKUJYIQYPPPHW-HZSPNIEDSA-O. The full InChI is InChI=1S/C17H33N3O2/c1-12-9-8-10-13(2)20(12)16(22)14(3)19(7)11-15(21)18-17(4,5)6/h12-14H,8-11H2,1-7H3,(H,18,21)/p+1/t12-,13+,14-/m1/s1.
What are the key properties of [2-(tert-butylamino)-2-oxoethyl]-[(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]-methylazanium?
[2-(tert-butylamino)-2-oxoethyl]-[(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]-methylazanium has a molecular weight of 312.48 g/mol, XLogP of 0.59, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(tert-butylamino)-2-oxoethyl]-[(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]-methylazanium is sourced from PubChem (CID 8767382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).