2-[1-(4-amino-1,2,5-oxadiazole-3-carbonyl)-3-methylazetidin-3-yl]oxyacetic acid

C9H12N4O5 — CID 102658268

IUPAC2-[1-(4-amino-1,2,5-oxadiazole-3-carbonyl)-3-methylazetidin-3-yl]oxyacetic acid
SMILESCC1(OCC(=O)O)CN(C(=O)c2nonc2N)C1
InChIInChI=1S/C9H12N4O5/c1-9(17-2-5(14)15)3-13(4-9)8(16)6-7(10)12-18-11-6/h2-4H2,1H3,(H2,10,12)(H,14,15)
InChIKeyMSWXQXKZCJUCJB-UHFFFAOYSA-N
MW256.22 g/mol
LogP-1.03
Rot. Bonds4

About 2-[1-(4-amino-1,2,5-oxadiazole-3-carbonyl)-3-methylazetidin-3-yl]oxyacetic acid

2-[1-(4-amino-1,2,5-oxadiazole-3-carbonyl)-3-methylazetidin-3-yl]oxyacetic acid (PubChem CID 102658268) has the molecular formula C9H12N4O5 and a molecular weight of 256.22 g/mol. Its IUPAC name is 2-[1-(4-amino-1,2,5-oxadiazole-3-carbonyl)-3-methylazetidin-3-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[1-(4-amino-1,2,5-oxadiazole-3-carbonyl)-3-methylazetidin-3-yl]oxyacetic acid
PubChem CID102658268
Molecular FormulaC9H12N4O5
Molecular Weight256.22 g/mol
Exact Mass256.08
IUPAC Name2-[1-(4-amino-1,2,5-oxadiazole-3-carbonyl)-3-methylazetidin-3-yl]oxyacetic acid
SMILESCC1(OCC(=O)O)CN(C(=O)c2nonc2N)C1
InChIInChI=1S/C9H12N4O5/c1-9(17-2-5(14)15)3-13(4-9)8(16)6-7(10)12-18-11-6/h2-4H2,1H3,(H2,10,12)(H,14,15)
InChIKeyMSWXQXKZCJUCJB-UHFFFAOYSA-N
XLogP-1.03
TPSA131.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.22
LogP ≤ 5-1.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-amino-1,2,5-oxadiazole-3-carbonyl)-3-methylazetidin-3-yl]oxyacetic acid?
The IUPAC name of 2-[1-(4-amino-1,2,5-oxadiazole-3-carbonyl)-3-methylazetidin-3-yl]oxyacetic acid (CID 102658268) is 2-[1-(4-amino-1,2,5-oxadiazole-3-carbonyl)-3-methylazetidin-3-yl]oxyacetic acid.
What is the SMILES notation for 2-[1-(4-amino-1,2,5-oxadiazole-3-carbonyl)-3-methylazetidin-3-yl]oxyacetic acid?
The canonical SMILES for 2-[1-(4-amino-1,2,5-oxadiazole-3-carbonyl)-3-methylazetidin-3-yl]oxyacetic acid is CC1(OCC(=O)O)CN(C(=O)c2nonc2N)C1.
What is the InChIKey of 2-[1-(4-amino-1,2,5-oxadiazole-3-carbonyl)-3-methylazetidin-3-yl]oxyacetic acid?
The InChIKey is MSWXQXKZCJUCJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4O5/c1-9(17-2-5(14)15)3-13(4-9)8(16)6-7(10)12-18-11-6/h2-4H2,1H3,(H2,10,12)(H,14,15).
What are the key properties of 2-[1-(4-amino-1,2,5-oxadiazole-3-carbonyl)-3-methylazetidin-3-yl]oxyacetic acid?
2-[1-(4-amino-1,2,5-oxadiazole-3-carbonyl)-3-methylazetidin-3-yl]oxyacetic acid has a molecular weight of 256.22 g/mol, XLogP of -1.03, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-amino-1,2,5-oxadiazole-3-carbonyl)-3-methylazetidin-3-yl]oxyacetic acid is sourced from PubChem (CID 102658268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).