2-[[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]-propylamino]acetic acid

C12H19N3O4 — CID 122051298

IUPAC2-[[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]-propylamino]acetic acid
SMILESCCCN(CC(=O)O)c1nc(C2CCOCC2)no1
InChIInChI=1S/C12H19N3O4/c1-2-5-15(8-10(16)17)12-13-11(14-19-12)9-3-6-18-7-4-9/h9H,2-8H2,1H3,(H,16,17)
InChIKeyBLCKYMYTEAEGFO-UHFFFAOYSA-N
MW269.30 g/mol
LogP1.26
Rot. Bonds6

About 2-[[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]-propylamino]acetic acid

2-[[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]-propylamino]acetic acid (PubChem CID 122051298) has the molecular formula C12H19N3O4 and a molecular weight of 269.30 g/mol. Its IUPAC name is 2-[[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]-propylamino]acetic acid.

Molecular Properties

Compound Name2-[[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]-propylamino]acetic acid
PubChem CID122051298
Molecular FormulaC12H19N3O4
Molecular Weight269.30 g/mol
Exact Mass269.14
IUPAC Name2-[[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]-propylamino]acetic acid
SMILESCCCN(CC(=O)O)c1nc(C2CCOCC2)no1
InChIInChI=1S/C12H19N3O4/c1-2-5-15(8-10(16)17)12-13-11(14-19-12)9-3-6-18-7-4-9/h9H,2-8H2,1H3,(H,16,17)
InChIKeyBLCKYMYTEAEGFO-UHFFFAOYSA-N
XLogP1.26
TPSA88.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]-propylamino]acetic acid?
The IUPAC name of 2-[[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]-propylamino]acetic acid (CID 122051298) is 2-[[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]-propylamino]acetic acid.
What is the SMILES notation for 2-[[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]-propylamino]acetic acid?
The canonical SMILES for 2-[[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]-propylamino]acetic acid is CCCN(CC(=O)O)c1nc(C2CCOCC2)no1.
What is the InChIKey of 2-[[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]-propylamino]acetic acid?
The InChIKey is BLCKYMYTEAEGFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O4/c1-2-5-15(8-10(16)17)12-13-11(14-19-12)9-3-6-18-7-4-9/h9H,2-8H2,1H3,(H,16,17).
What are the key properties of 2-[[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]-propylamino]acetic acid?
2-[[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]-propylamino]acetic acid has a molecular weight of 269.30 g/mol, XLogP of 1.26, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]-propylamino]acetic acid is sourced from PubChem (CID 122051298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).