3-[8-azabicyclo[3.2.1]octan-3-yl(ethyl)amino]-2-methylpropanoic acid

C13H24N2O2 — CID 61230398

IUPAC3-[8-azabicyclo[3.2.1]octan-3-yl(ethyl)amino]-2-methylpropanoic acid
SMILESCCN(CC(C)C(=O)O)C1CC2CCC(C1)N2
InChIInChI=1S/C13H24N2O2/c1-3-15(8-9(2)13(16)17)12-6-10-4-5-11(7-12)14-10/h9-12,14H,3-8H2,1-2H3,(H,16,17)
InChIKeyIGEBVDXMASLNGK-UHFFFAOYSA-N
MW240.35 g/mol
LogP1.31
Rot. Bonds5

About 3-[8-azabicyclo[3.2.1]octan-3-yl(ethyl)amino]-2-methylpropanoic acid

3-[8-azabicyclo[3.2.1]octan-3-yl(ethyl)amino]-2-methylpropanoic acid (PubChem CID 61230398) has the molecular formula C13H24N2O2 and a molecular weight of 240.35 g/mol. Its IUPAC name is 3-[8-azabicyclo[3.2.1]octan-3-yl(ethyl)amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[8-azabicyclo[3.2.1]octan-3-yl(ethyl)amino]-2-methylpropanoic acid
PubChem CID61230398
Molecular FormulaC13H24N2O2
Molecular Weight240.35 g/mol
Exact Mass240.18
IUPAC Name3-[8-azabicyclo[3.2.1]octan-3-yl(ethyl)amino]-2-methylpropanoic acid
SMILESCCN(CC(C)C(=O)O)C1CC2CCC(C1)N2
InChIInChI=1S/C13H24N2O2/c1-3-15(8-9(2)13(16)17)12-6-10-4-5-11(7-12)14-10/h9-12,14H,3-8H2,1-2H3,(H,16,17)
InChIKeyIGEBVDXMASLNGK-UHFFFAOYSA-N
XLogP1.31
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.35
LogP ≤ 51.31
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]-2-methylpropanoic acid?
The IUPAC name of 3-[8-azabicyclo[3.2.1]octan-3-yl(ethyl)amino]-2-methylpropanoic acid (CID 61230398) is 3-[8-azabicyclo[3.2.1]octan-3-yl(ethyl)amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[8-azabicyclo[3.2.1]octan-3-yl(ethyl)amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[8-azabicyclo[3.2.1]octan-3-yl(ethyl)amino]-2-methylpropanoic acid is CCN(CC(C)C(=O)O)C1CC2CCC(C1)N2.
What is the InChIKey of 3-[8-azabicyclo[3.2.1]octan-3-yl(ethyl)amino]-2-methylpropanoic acid?
The InChIKey is IGEBVDXMASLNGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O2/c1-3-15(8-9(2)13(16)17)12-6-10-4-5-11(7-12)14-10/h9-12,14H,3-8H2,1-2H3,(H,16,17).
What are the key properties of 3-[8-azabicyclo[3.2.1]octan-3-yl(ethyl)amino]-2-methylpropanoic acid?
3-[8-azabicyclo[3.2.1]octan-3-yl(ethyl)amino]-2-methylpropanoic acid has a molecular weight of 240.35 g/mol, XLogP of 1.31, 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]-2-methylpropanoic acid is sourced from PubChem (CID 61230398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).