2-[(3R,4S)-3-[2-(diethylazaniumyl)ethyl]-1-(2,2-dimethylpropanoyl)piperidin-4-yl]acetate

C18H34N2O3 — CID 28959536

IUPAC2-[(3R,4S)-3-[2-(diethylazaniumyl)ethyl]-1-(2,2-dimethylpropanoyl)piperidin-4-yl]acetate
SMILESCC[NH+](CC)CC[C@H]1CN(C(=O)C(C)(C)C)CC[C@H]1CC(=O)[O-]
InChIInChI=1S/C18H34N2O3/c1-6-19(7-2)10-8-15-13-20(17(23)18(3,4)5)11-9-14(15)12-16(21)22/h14-15H,6-13H2,1-5H3,(H,21,22)/t14-,15-/m0/s1
InChIKeyHLKCKVSIDRGLGK-GJZGRUSLSA-N
MW326.48 g/mol
LogP-0.05
Rot. Bonds7

About 2-[(3R,4S)-3-[2-(diethylazaniumyl)ethyl]-1-(2,2-dimethylpropanoyl)piperidin-4-yl]acetate

2-[(3R,4S)-3-[2-(diethylazaniumyl)ethyl]-1-(2,2-dimethylpropanoyl)piperidin-4-yl]acetate (PubChem CID 28959536) has the molecular formula C18H34N2O3 and a molecular weight of 326.48 g/mol. Its IUPAC name is 2-[(3R,4S)-3-[2-(diethylazaniumyl)ethyl]-1-(2,2-dimethylpropanoyl)piperidin-4-yl]acetate.

Molecular Properties

Compound Name2-[(3R,4S)-3-[2-(diethylazaniumyl)ethyl]-1-(2,2-dimethylpropanoyl)piperidin-4-yl]acetate
PubChem CID28959536
Molecular FormulaC18H34N2O3
Molecular Weight326.48 g/mol
Exact Mass326.26
IUPAC Name2-[(3R,4S)-3-[2-(diethylazaniumyl)ethyl]-1-(2,2-dimethylpropanoyl)piperidin-4-yl]acetate
SMILESCC[NH+](CC)CC[C@H]1CN(C(=O)C(C)(C)C)CC[C@H]1CC(=O)[O-]
InChIInChI=1S/C18H34N2O3/c1-6-19(7-2)10-8-15-13-20(17(23)18(3,4)5)11-9-14(15)12-16(21)22/h14-15H,6-13H2,1-5H3,(H,21,22)/t14-,15-/m0/s1
InChIKeyHLKCKVSIDRGLGK-GJZGRUSLSA-N
XLogP-0.05
TPSA64.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.48
LogP ≤ 5-0.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3R,4S)-1-(cyclopropanecarbonyl)-3-[2-(diethylazaniumyl)ethyl]piperidin-4-yl]acetate
CID 25312551
2-[(3R,4S)-3-[2-[2-(dimethylamino)ethyl-methylazaniumyl]ethyl]-1-(2,2-dimethylpropanoyl)piperidin-4-yl]acetate
CID 28959551
2-[(3R,4S)-3-[2-(diethylazaniumyl)ethyl]-1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]acetate
CID 25312574
2-[(3R,4S)-1-(2,2-dimethylpropanoyl)-3-ethylpiperidin-4-yl]-N-(2-piperidin-1-ylethyl)acetamide
CID 11941189
2,2-dimethyl-1-(4-nitropiperidin-1-yl)propan-1-one
CID 156884350
1-[4-(1-hydroxypropyl)piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 112537597
2-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]acetaldehyde
CID 89354999
1-(3-ethylazetidin-1-yl)-2,2-dimethylpropan-1-one
CID 89150280
1-[3-(aminomethyl)pyrrolidin-1-yl]-2,2-dimethylpropan-1-one;hydrochloride
CID 71751710
1-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-2,2-dimethylpropan-1-one
CID 168727093
1-[4-(azepan-1-yl)piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 110667071
1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2,2-dimethylpropan-1-one
CID 135302075

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-3-[2-(diethylazaniumyl)ethyl]-1-(2,2-dimethylpropanoyl)piperidin-4-yl]acetate?
The IUPAC name of 2-[(3R,4S)-3-[2-(diethylazaniumyl)ethyl]-1-(2,2-dimethylpropanoyl)piperidin-4-yl]acetate (CID 28959536) is 2-[(3R,4S)-3-[2-(diethylazaniumyl)ethyl]-1-(2,2-dimethylpropanoyl)piperidin-4-yl]acetate.
What is the SMILES notation for 2-[(3R,4S)-3-[2-(diethylazaniumyl)ethyl]-1-(2,2-dimethylpropanoyl)piperidin-4-yl]acetate?
The canonical SMILES for 2-[(3R,4S)-3-[2-(diethylazaniumyl)ethyl]-1-(2,2-dimethylpropanoyl)piperidin-4-yl]acetate is CC[NH+](CC)CC[C@H]1CN(C(=O)C(C)(C)C)CC[C@H]1CC(=O)[O-].
What is the InChIKey of 2-[(3R,4S)-3-[2-(diethylazaniumyl)ethyl]-1-(2,2-dimethylpropanoyl)piperidin-4-yl]acetate?
The InChIKey is HLKCKVSIDRGLGK-GJZGRUSLSA-N. The full InChI is InChI=1S/C18H34N2O3/c1-6-19(7-2)10-8-15-13-20(17(23)18(3,4)5)11-9-14(15)12-16(21)22/h14-15H,6-13H2,1-5H3,(H,21,22)/t14-,15-/m0/s1.
What are the key properties of 2-[(3R,4S)-3-[2-(diethylazaniumyl)ethyl]-1-(2,2-dimethylpropanoyl)piperidin-4-yl]acetate?
2-[(3R,4S)-3-[2-(diethylazaniumyl)ethyl]-1-(2,2-dimethylpropanoyl)piperidin-4-yl]acetate has a molecular weight of 326.48 g/mol, XLogP of -0.05, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-3-[2-(diethylazaniumyl)ethyl]-1-(2,2-dimethylpropanoyl)piperidin-4-yl]acetate is sourced from PubChem (CID 28959536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).