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

C13H14N2O3 — CID 114265521

IUPAC2-[1-(1,2-benzoxazol-3-yl)azetidin-3-yl]propanoic acid
SMILESCC(C(=O)O)C1CN(c2noc3ccccc23)C1
InChIInChI=1S/C13H14N2O3/c1-8(13(16)17)9-6-15(7-9)12-10-4-2-3-5-11(10)18-14-12/h2-5,8-9H,6-7H2,1H3,(H,16,17)
InChIKeyWFJUCZSBCYLQRM-UHFFFAOYSA-N
MW246.27 g/mol
LogP1.98
Rot. Bonds3

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

2-[1-(1,2-benzoxazol-3-yl)azetidin-3-yl]propanoic acid (PubChem CID 114265521) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is 2-[1-(1,2-benzoxazol-3-yl)azetidin-3-yl]propanoic acid.

Molecular Properties

Compound Name2-[1-(1,2-benzoxazol-3-yl)azetidin-3-yl]propanoic acid
PubChem CID114265521
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Name2-[1-(1,2-benzoxazol-3-yl)azetidin-3-yl]propanoic acid
SMILESCC(C(=O)O)C1CN(c2noc3ccccc23)C1
InChIInChI=1S/C13H14N2O3/c1-8(13(16)17)9-6-15(7-9)12-10-4-2-3-5-11(10)18-14-12/h2-5,8-9H,6-7H2,1H3,(H,16,17)
InChIKeyWFJUCZSBCYLQRM-UHFFFAOYSA-N
XLogP1.98
TPSA66.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(1,2-benzoxazol-3-yl)azetidin-3-yl]propanoic acid?
The IUPAC name of 2-[1-(1,2-benzoxazol-3-yl)azetidin-3-yl]propanoic acid (CID 114265521) is 2-[1-(1,2-benzoxazol-3-yl)azetidin-3-yl]propanoic acid.
What is the SMILES notation for 2-[1-(1,2-benzoxazol-3-yl)azetidin-3-yl]propanoic acid?
The canonical SMILES for 2-[1-(1,2-benzoxazol-3-yl)azetidin-3-yl]propanoic acid is CC(C(=O)O)C1CN(c2noc3ccccc23)C1.
What is the InChIKey of 2-[1-(1,2-benzoxazol-3-yl)azetidin-3-yl]propanoic acid?
The InChIKey is WFJUCZSBCYLQRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3/c1-8(13(16)17)9-6-15(7-9)12-10-4-2-3-5-11(10)18-14-12/h2-5,8-9H,6-7H2,1H3,(H,16,17).
What are the key properties of 2-[1-(1,2-benzoxazol-3-yl)azetidin-3-yl]propanoic acid?
2-[1-(1,2-benzoxazol-3-yl)azetidin-3-yl]propanoic acid has a molecular weight of 246.27 g/mol, XLogP of 1.98, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1,2-benzoxazol-3-yl)azetidin-3-yl]propanoic acid is sourced from PubChem (CID 114265521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).