methyl 3-(1-azabicyclo[2.2.2]octan-3-ylamino)-2-methylbutanoate

C13H24N2O2 — CID 79392048

IUPACmethyl 3-(1-azabicyclo[2.2.2]octan-3-ylamino)-2-methylbutanoate
SMILESCOC(=O)C(C)C(C)NC1CN2CCC1CC2
InChIInChI=1S/C13H24N2O2/c1-9(13(16)17-3)10(2)14-12-8-15-6-4-11(12)5-7-15/h9-12,14H,4-8H2,1-3H3
InChIKeyHVEMBZLSCYKOMA-UHFFFAOYSA-N
MW240.35 g/mol
LogP0.87
Rot. Bonds4

About methyl 3-(1-azabicyclo[2.2.2]octan-3-ylamino)-2-methylbutanoate

methyl 3-(1-azabicyclo[2.2.2]octan-3-ylamino)-2-methylbutanoate (PubChem CID 79392048) has the molecular formula C13H24N2O2 and a molecular weight of 240.35 g/mol. Its IUPAC name is methyl 3-(1-azabicyclo[2.2.2]octan-3-ylamino)-2-methylbutanoate.

Molecular Properties

Compound Namemethyl 3-(1-azabicyclo[2.2.2]octan-3-ylamino)-2-methylbutanoate
PubChem CID79392048
Molecular FormulaC13H24N2O2
Molecular Weight240.35 g/mol
Exact Mass240.18
IUPAC Namemethyl 3-(1-azabicyclo[2.2.2]octan-3-ylamino)-2-methylbutanoate
SMILESCOC(=O)C(C)C(C)NC1CN2CCC1CC2
InChIInChI=1S/C13H24N2O2/c1-9(13(16)17-3)10(2)14-12-8-15-6-4-11(12)5-7-15/h9-12,14H,4-8H2,1-3H3
InChIKeyHVEMBZLSCYKOMA-UHFFFAOYSA-N
XLogP0.87
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.35
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 3-(1-azabicyclo[2.2.2]octan-3-ylamino)-2-methylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-propan-2-yl-1-azabicyclo[2.2.2]octan-3-amine
CID 20628086
2-(1-azabicyclo[2.2.2]octan-3-ylamino)-N-propan-2-ylpropanamide
CID 43084857
(2S)-2-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-3-methylpentanamide
CID 61173160
2-(1-azabicyclo[2.2.2]octan-3-ylamino)pentanoic acid
CID 65055562
N-pentan-2-yl-1-azabicyclo[2.2.2]octan-3-amine
CID 43195141
1-[4-(1-azabicyclo[2.2.2]octan-3-ylamino)piperidin-1-yl]-2-methylpropan-1-one
CID 43747838
N-(1-azabicyclo[2.2.2]octan-3-yl)-2-(methylamino)propanamide
CID 62637094
2-[1-(1-azabicyclo[2.2.2]octan-3-ylcarbamoyl)azetidin-3-yl]propanoic acid
CID 116682817
methyl 2-methyl-3-[(1-propylpiperidin-4-yl)amino]butanoate
CID 79392073
N-[(1S)-1-cycloheptylethyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 81388433
5-[1-(1-azabicyclo[2.2.2]octan-3-ylamino)ethyl]furan-2-carboxylic acid
CID 103235385
N-[1-(4-methoxyphenyl)ethyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 43195066

Frequently Asked Questions

What is the IUPAC name of methyl 3-(1-azabicyclo[2.2.2]octan-3-ylamino)-2-methylbutanoate?
The IUPAC name of methyl 3-(1-azabicyclo[2.2.2]octan-3-ylamino)-2-methylbutanoate (CID 79392048) is methyl 3-(1-azabicyclo[2.2.2]octan-3-ylamino)-2-methylbutanoate.
What is the SMILES notation for methyl 3-(1-azabicyclo[2.2.2]octan-3-ylamino)-2-methylbutanoate?
The canonical SMILES for methyl 3-(1-azabicyclo[2.2.2]octan-3-ylamino)-2-methylbutanoate is COC(=O)C(C)C(C)NC1CN2CCC1CC2.
What is the InChIKey of methyl 3-(1-azabicyclo[2.2.2]octan-3-ylamino)-2-methylbutanoate?
The InChIKey is HVEMBZLSCYKOMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O2/c1-9(13(16)17-3)10(2)14-12-8-15-6-4-11(12)5-7-15/h9-12,14H,4-8H2,1-3H3.
What are the key properties of methyl 3-(1-azabicyclo[2.2.2]octan-3-ylamino)-2-methylbutanoate?
methyl 3-(1-azabicyclo[2.2.2]octan-3-ylamino)-2-methylbutanoate has a molecular weight of 240.35 g/mol, XLogP of 0.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1-azabicyclo[2.2.2]octan-3-ylamino)-2-methylbutanoate is sourced from PubChem (CID 79392048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).