3-[8-azabicyclo[3.2.1]octan-3-yl(ethyl)amino]propanoic acid

C12H22N2O2 — CID 61230794

IUPAC3-[8-azabicyclo[3.2.1]octan-3-yl(ethyl)amino]propanoic acid
SMILESCCN(CCC(=O)O)C1CC2CCC(C1)N2
InChIInChI=1S/C12H22N2O2/c1-2-14(6-5-12(15)16)11-7-9-3-4-10(8-11)13-9/h9-11,13H,2-8H2,1H3,(H,15,16)
InChIKeyMQBBZMSYOZYHBP-UHFFFAOYSA-N
MW226.32 g/mol
LogP1.07
Rot. Bonds5

About 3-[8-azabicyclo[3.2.1]octan-3-yl(ethyl)amino]propanoic acid

3-[8-azabicyclo[3.2.1]octan-3-yl(ethyl)amino]propanoic acid (PubChem CID 61230794) has the molecular formula C12H22N2O2 and a molecular weight of 226.32 g/mol. Its IUPAC name is 3-[8-azabicyclo[3.2.1]octan-3-yl(ethyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[8-azabicyclo[3.2.1]octan-3-yl(ethyl)amino]propanoic acid
PubChem CID61230794
Molecular FormulaC12H22N2O2
Molecular Weight226.32 g/mol
Exact Mass226.17
IUPAC Name3-[8-azabicyclo[3.2.1]octan-3-yl(ethyl)amino]propanoic acid
SMILESCCN(CCC(=O)O)C1CC2CCC(C1)N2
InChIInChI=1S/C12H22N2O2/c1-2-14(6-5-12(15)16)11-7-9-3-4-10(8-11)13-9/h9-11,13H,2-8H2,1H3,(H,15,16)
InChIKeyMQBBZMSYOZYHBP-UHFFFAOYSA-N
XLogP1.07
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[8-azabicyclo[3.2.1]octan-3-yl(ethyl)amino]propanoic acid?
The IUPAC name of 3-[8-azabicyclo[3.2.1]octan-3-yl(ethyl)amino]propanoic acid (CID 61230794) is 3-[8-azabicyclo[3.2.1]octan-3-yl(ethyl)amino]propanoic acid.
What is the SMILES notation for 3-[8-azabicyclo[3.2.1]octan-3-yl(ethyl)amino]propanoic acid?
The canonical SMILES for 3-[8-azabicyclo[3.2.1]octan-3-yl(ethyl)amino]propanoic acid is CCN(CCC(=O)O)C1CC2CCC(C1)N2.
What is the InChIKey of 3-[8-azabicyclo[3.2.1]octan-3-yl(ethyl)amino]propanoic acid?
The InChIKey is MQBBZMSYOZYHBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O2/c1-2-14(6-5-12(15)16)11-7-9-3-4-10(8-11)13-9/h9-11,13H,2-8H2,1H3,(H,15,16).
What are the key properties of 3-[8-azabicyclo[3.2.1]octan-3-yl(ethyl)amino]propanoic acid?
3-[8-azabicyclo[3.2.1]octan-3-yl(ethyl)amino]propanoic acid has a molecular weight of 226.32 g/mol, XLogP of 1.07, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-azabicyclo[3.2.1]octan-3-yl(ethyl)amino]propanoic acid is sourced from PubChem (CID 61230794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).