2-[1-(1-azabicyclo[2.2.2]octan-3-ylcarbamoyl)azetidin-3-yl]propanoic acid

C14H23N3O3 — CID 116682817

IUPAC2-[1-(1-azabicyclo[2.2.2]octan-3-ylcarbamoyl)azetidin-3-yl]propanoic acid
SMILESCC(C(=O)O)C1CN(C(=O)NC2CN3CCC2CC3)C1
InChIInChI=1S/C14H23N3O3/c1-9(13(18)19)11-6-17(7-11)14(20)15-12-8-16-4-2-10(12)3-5-16/h9-12H,2-8H2,1H3,(H,15,20)(H,18,19)
InChIKeyMIYONNPRFCMXTC-UHFFFAOYSA-N
MW281.36 g/mol
LogP0.44
Rot. Bonds3

About 2-[1-(1-azabicyclo[2.2.2]octan-3-ylcarbamoyl)azetidin-3-yl]propanoic acid

2-[1-(1-azabicyclo[2.2.2]octan-3-ylcarbamoyl)azetidin-3-yl]propanoic acid (PubChem CID 116682817) has the molecular formula C14H23N3O3 and a molecular weight of 281.36 g/mol. Its IUPAC name is 2-[1-(1-azabicyclo[2.2.2]octan-3-ylcarbamoyl)azetidin-3-yl]propanoic acid.

Molecular Properties

Compound Name2-[1-(1-azabicyclo[2.2.2]octan-3-ylcarbamoyl)azetidin-3-yl]propanoic acid
PubChem CID116682817
Molecular FormulaC14H23N3O3
Molecular Weight281.36 g/mol
Exact Mass281.17
IUPAC Name2-[1-(1-azabicyclo[2.2.2]octan-3-ylcarbamoyl)azetidin-3-yl]propanoic acid
SMILESCC(C(=O)O)C1CN(C(=O)NC2CN3CCC2CC3)C1
InChIInChI=1S/C14H23N3O3/c1-9(13(18)19)11-6-17(7-11)14(20)15-12-8-16-4-2-10(12)3-5-16/h9-12H,2-8H2,1H3,(H,15,20)(H,18,19)
InChIKeyMIYONNPRFCMXTC-UHFFFAOYSA-N
XLogP0.44
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(1-azabicyclo[2.2.2]octan-3-ylcarbamoyl)azetidin-3-yl]propanoic acid?
The IUPAC name of 2-[1-(1-azabicyclo[2.2.2]octan-3-ylcarbamoyl)azetidin-3-yl]propanoic acid (CID 116682817) is 2-[1-(1-azabicyclo[2.2.2]octan-3-ylcarbamoyl)azetidin-3-yl]propanoic acid.
What is the SMILES notation for 2-[1-(1-azabicyclo[2.2.2]octan-3-ylcarbamoyl)azetidin-3-yl]propanoic acid?
The canonical SMILES for 2-[1-(1-azabicyclo[2.2.2]octan-3-ylcarbamoyl)azetidin-3-yl]propanoic acid is CC(C(=O)O)C1CN(C(=O)NC2CN3CCC2CC3)C1.
What is the InChIKey of 2-[1-(1-azabicyclo[2.2.2]octan-3-ylcarbamoyl)azetidin-3-yl]propanoic acid?
The InChIKey is MIYONNPRFCMXTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O3/c1-9(13(18)19)11-6-17(7-11)14(20)15-12-8-16-4-2-10(12)3-5-16/h9-12H,2-8H2,1H3,(H,15,20)(H,18,19).
What are the key properties of 2-[1-(1-azabicyclo[2.2.2]octan-3-ylcarbamoyl)azetidin-3-yl]propanoic acid?
2-[1-(1-azabicyclo[2.2.2]octan-3-ylcarbamoyl)azetidin-3-yl]propanoic acid has a molecular weight of 281.36 g/mol, XLogP of 0.44, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1-azabicyclo[2.2.2]octan-3-ylcarbamoyl)azetidin-3-yl]propanoic acid is sourced from PubChem (CID 116682817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).