2-[1-(1-pyridin-4-ylethyl)azetidin-3-yl]propanoic acid

C13H18N2O2 — CID 116684728

IUPAC2-[1-(1-pyridin-4-ylethyl)azetidin-3-yl]propanoic acid
SMILESCC(C(=O)O)C1CN(C(C)c2ccncc2)C1
InChIInChI=1S/C13H18N2O2/c1-9(13(16)17)12-7-15(8-12)10(2)11-3-5-14-6-4-11/h3-6,9-10,12H,7-8H2,1-2H3,(H,16,17)
InChIKeyXTRCKAKEYFLEOE-UHFFFAOYSA-N
MW234.30 g/mol
LogP1.80
Rot. Bonds4

About 2-[1-(1-pyridin-4-ylethyl)azetidin-3-yl]propanoic acid

2-[1-(1-pyridin-4-ylethyl)azetidin-3-yl]propanoic acid (PubChem CID 116684728) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is 2-[1-(1-pyridin-4-ylethyl)azetidin-3-yl]propanoic acid.

Molecular Properties

Compound Name2-[1-(1-pyridin-4-ylethyl)azetidin-3-yl]propanoic acid
PubChem CID116684728
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Name2-[1-(1-pyridin-4-ylethyl)azetidin-3-yl]propanoic acid
SMILESCC(C(=O)O)C1CN(C(C)c2ccncc2)C1
InChIInChI=1S/C13H18N2O2/c1-9(13(16)17)12-7-15(8-12)10(2)11-3-5-14-6-4-11/h3-6,9-10,12H,7-8H2,1-2H3,(H,16,17)
InChIKeyXTRCKAKEYFLEOE-UHFFFAOYSA-N
XLogP1.80
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(1-pyridin-4-ylethyl)azetidin-3-yl]propanoic acid?
The IUPAC name of 2-[1-(1-pyridin-4-ylethyl)azetidin-3-yl]propanoic acid (CID 116684728) is 2-[1-(1-pyridin-4-ylethyl)azetidin-3-yl]propanoic acid.
What is the SMILES notation for 2-[1-(1-pyridin-4-ylethyl)azetidin-3-yl]propanoic acid?
The canonical SMILES for 2-[1-(1-pyridin-4-ylethyl)azetidin-3-yl]propanoic acid is CC(C(=O)O)C1CN(C(C)c2ccncc2)C1.
What is the InChIKey of 2-[1-(1-pyridin-4-ylethyl)azetidin-3-yl]propanoic acid?
The InChIKey is XTRCKAKEYFLEOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2/c1-9(13(16)17)12-7-15(8-12)10(2)11-3-5-14-6-4-11/h3-6,9-10,12H,7-8H2,1-2H3,(H,16,17).
What are the key properties of 2-[1-(1-pyridin-4-ylethyl)azetidin-3-yl]propanoic acid?
2-[1-(1-pyridin-4-ylethyl)azetidin-3-yl]propanoic acid has a molecular weight of 234.30 g/mol, XLogP of 1.80, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1-pyridin-4-ylethyl)azetidin-3-yl]propanoic acid is sourced from PubChem (CID 116684728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).