methyl (2S)-2-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)amino]propanoate

C12H22N2O2 — CID 43723678

IUPACmethyl (2S)-2-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)amino]propanoate
SMILESCOC(=O)[C@H](C)NC1CC2CCC(C1)N2C
InChIInChI=1S/C12H22N2O2/c1-8(12(15)16-3)13-9-6-10-4-5-11(7-9)14(10)2/h8-11,13H,4-7H2,1-3H3/t8-,9?,10?,11?/m0/s1
InChIKeyLRBUEIRCSNJQRL-FBAUCUACSA-N
MW226.32 g/mol
LogP0.76
Rot. Bonds3

About methyl (2S)-2-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)amino]propanoate

methyl (2S)-2-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)amino]propanoate (PubChem CID 43723678) has the molecular formula C12H22N2O2 and a molecular weight of 226.32 g/mol. Its IUPAC name is methyl (2S)-2-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)amino]propanoate
PubChem CID43723678
Molecular FormulaC12H22N2O2
Molecular Weight226.32 g/mol
Exact Mass226.17
IUPAC Namemethyl (2S)-2-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)amino]propanoate
SMILESCOC(=O)[C@H](C)NC1CC2CCC(C1)N2C
InChIInChI=1S/C12H22N2O2/c1-8(12(15)16-3)13-9-6-10-4-5-11(7-9)14(10)2/h8-11,13H,4-7H2,1-3H3/t8-,9?,10?,11?/m0/s1
InChIKeyLRBUEIRCSNJQRL-FBAUCUACSA-N
XLogP0.76
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl (2S)-2-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)amino]propanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)amino]propanoate?
The IUPAC name of methyl (2S)-2-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)amino]propanoate (CID 43723678) is methyl (2S)-2-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)amino]propanoate.
What is the SMILES notation for methyl (2S)-2-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)amino]propanoate?
The canonical SMILES for methyl (2S)-2-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)amino]propanoate is COC(=O)[C@H](C)NC1CC2CCC(C1)N2C.
What is the InChIKey of methyl (2S)-2-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)amino]propanoate?
The InChIKey is LRBUEIRCSNJQRL-FBAUCUACSA-N. The full InChI is InChI=1S/C12H22N2O2/c1-8(12(15)16-3)13-9-6-10-4-5-11(7-9)14(10)2/h8-11,13H,4-7H2,1-3H3/t8-,9?,10?,11?/m0/s1.
What are the key properties of methyl (2S)-2-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)amino]propanoate?
methyl (2S)-2-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)amino]propanoate has a molecular weight of 226.32 g/mol, XLogP of 0.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)amino]propanoate is sourced from PubChem (CID 43723678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).