N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2,2-dimethylpropanamide

C12H22N2O — CID 952725

IUPACN-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)N[C@@H]1CN2CCC1CC2
InChIInChI=1S/C12H22N2O/c1-12(2,3)11(15)13-10-8-14-6-4-9(10)5-7-14/h9-10H,4-8H2,1-3H3,(H,13,15)/t10-/m1/s1
InChIKeyJSACCGBDUCWKRF-SNVBAGLBSA-N
MW210.32 g/mol
LogP1.24
Rot. Bonds1

About N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2,2-dimethylpropanamide

N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2,2-dimethylpropanamide (PubChem CID 952725) has the molecular formula C12H22N2O and a molecular weight of 210.32 g/mol. Its IUPAC name is N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2,2-dimethylpropanamide
PubChem CID952725
Molecular FormulaC12H22N2O
Molecular Weight210.32 g/mol
Exact Mass210.17
IUPAC NameN-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)N[C@@H]1CN2CCC1CC2
InChIInChI=1S/C12H22N2O/c1-12(2,3)11(15)13-10-8-14-6-4-9(10)5-7-14/h9-10H,4-8H2,1-3H3,(H,13,15)/t10-/m1/s1
InChIKeyJSACCGBDUCWKRF-SNVBAGLBSA-N
XLogP1.24
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2,2-dimethylpropanamide
CID 952724
3-(1-azabicyclo[2.2.2]octan-3-ylcarbamoylamino)-2,2,3-trimethylbutanoic acid
CID 65266274
5-(1-azabicyclo[2.2.2]octan-3-ylamino)-3,3-dimethyl-5-oxopentanoic acid
CID 55209645
(2R)-2-(1-azabicyclo[2.2.2]octan-3-ylcarbamoylamino)-3,3-dimethylbutanoic acid
CID 103927540
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-hydroxy-2,2-dithiophen-2-ylacetamide
CID 11725334
N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-hydroxy-2,2-dithiophen-2-ylacetamide
CID 10020681
N-(1-azabicyclo[2.2.2]octan-3-yl)-2-(methylamino)propanamide
CID 62637094
(3R)-N-tert-butyl-1-azabicyclo[2.2.2]octan-3-amine
CID 58707401
3-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)propanamide
CID 16794770
1-azabicyclo[2.2.2]octan-3-ylcarbamodithioic acid
CID 118728052
4-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)cyclohexane-1-carboxamide
CID 54928054
N-(1-azabicyclo[2.2.2]octan-3-yl)-2-(cyclopropylamino)acetamide
CID 60687389

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2,2-dimethylpropanamide?
The IUPAC name of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2,2-dimethylpropanamide (CID 952725) is N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2,2-dimethylpropanamide is CC(C)(C)C(=O)N[C@@H]1CN2CCC1CC2.
What is the InChIKey of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2,2-dimethylpropanamide?
The InChIKey is JSACCGBDUCWKRF-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H22N2O/c1-12(2,3)11(15)13-10-8-14-6-4-9(10)5-7-14/h9-10H,4-8H2,1-3H3,(H,13,15)/t10-/m1/s1.
What are the key properties of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2,2-dimethylpropanamide?
N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2,2-dimethylpropanamide has a molecular weight of 210.32 g/mol, XLogP of 1.24, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2,2-dimethylpropanamide is sourced from PubChem (CID 952725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).