2-[1-(1-methylpiperidin-3-yl)azetidin-3-yl]propanoic acid

C12H22N2O2 — CID 116684656

IUPAC2-[1-(1-methylpiperidin-3-yl)azetidin-3-yl]propanoic acid
SMILESCC(C(=O)O)C1CN(C2CCCN(C)C2)C1
InChIInChI=1S/C12H22N2O2/c1-9(12(15)16)10-6-14(7-10)11-4-3-5-13(2)8-11/h9-11H,3-8H2,1-2H3,(H,15,16)
InChIKeyOPPMLRYXPFMCEN-UHFFFAOYSA-N
MW226.32 g/mol
LogP0.73
Rot. Bonds3

About 2-[1-(1-methylpiperidin-3-yl)azetidin-3-yl]propanoic acid

2-[1-(1-methylpiperidin-3-yl)azetidin-3-yl]propanoic acid (PubChem CID 116684656) has the molecular formula C12H22N2O2 and a molecular weight of 226.32 g/mol. Its IUPAC name is 2-[1-(1-methylpiperidin-3-yl)azetidin-3-yl]propanoic acid.

Molecular Properties

Compound Name2-[1-(1-methylpiperidin-3-yl)azetidin-3-yl]propanoic acid
PubChem CID116684656
Molecular FormulaC12H22N2O2
Molecular Weight226.32 g/mol
Exact Mass226.17
IUPAC Name2-[1-(1-methylpiperidin-3-yl)azetidin-3-yl]propanoic acid
SMILESCC(C(=O)O)C1CN(C2CCCN(C)C2)C1
InChIInChI=1S/C12H22N2O2/c1-9(12(15)16)10-6-14(7-10)11-4-3-5-13(2)8-11/h9-11H,3-8H2,1-2H3,(H,15,16)
InChIKeyOPPMLRYXPFMCEN-UHFFFAOYSA-N
XLogP0.73
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(1-methylpiperidin-3-yl)azetidin-3-yl]propanoic acid?
The IUPAC name of 2-[1-(1-methylpiperidin-3-yl)azetidin-3-yl]propanoic acid (CID 116684656) is 2-[1-(1-methylpiperidin-3-yl)azetidin-3-yl]propanoic acid.
What is the SMILES notation for 2-[1-(1-methylpiperidin-3-yl)azetidin-3-yl]propanoic acid?
The canonical SMILES for 2-[1-(1-methylpiperidin-3-yl)azetidin-3-yl]propanoic acid is CC(C(=O)O)C1CN(C2CCCN(C)C2)C1.
What is the InChIKey of 2-[1-(1-methylpiperidin-3-yl)azetidin-3-yl]propanoic acid?
The InChIKey is OPPMLRYXPFMCEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O2/c1-9(12(15)16)10-6-14(7-10)11-4-3-5-13(2)8-11/h9-11H,3-8H2,1-2H3,(H,15,16).
What are the key properties of 2-[1-(1-methylpiperidin-3-yl)azetidin-3-yl]propanoic acid?
2-[1-(1-methylpiperidin-3-yl)azetidin-3-yl]propanoic acid has a molecular weight of 226.32 g/mol, XLogP of 0.73, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1-methylpiperidin-3-yl)azetidin-3-yl]propanoic acid is sourced from PubChem (CID 116684656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).