5-(1-amino-2-phenylethyl)-1,2,4-oxadiazole-3-carboxylic acid

C11H11N3O3 — CID 18318428

IUPAC5-(1-amino-2-phenylethyl)-1,2,4-oxadiazole-3-carboxylic acid
SMILESNC(Cc1ccccc1)c1nc(C(=O)O)no1
InChIInChI=1S/C11H11N3O3/c12-8(6-7-4-2-1-3-5-7)10-13-9(11(15)16)14-17-10/h1-5,8H,6,12H2,(H,15,16)
InChIKeyCPRLIGGILCSNGE-UHFFFAOYSA-N
MW233.23 g/mol
LogP1.01
Rot. Bonds4

About 5-(1-amino-2-phenylethyl)-1,2,4-oxadiazole-3-carboxylic acid

5-(1-amino-2-phenylethyl)-1,2,4-oxadiazole-3-carboxylic acid (PubChem CID 18318428) has the molecular formula C11H11N3O3 and a molecular weight of 233.23 g/mol. Its IUPAC name is 5-(1-amino-2-phenylethyl)-1,2,4-oxadiazole-3-carboxylic acid.

Molecular Properties

Compound Name5-(1-amino-2-phenylethyl)-1,2,4-oxadiazole-3-carboxylic acid
PubChem CID18318428
Molecular FormulaC11H11N3O3
Molecular Weight233.23 g/mol
Exact Mass233.08
IUPAC Name5-(1-amino-2-phenylethyl)-1,2,4-oxadiazole-3-carboxylic acid
SMILESNC(Cc1ccccc1)c1nc(C(=O)O)no1
InChIInChI=1S/C11H11N3O3/c12-8(6-7-4-2-1-3-5-7)10-13-9(11(15)16)14-17-10/h1-5,8H,6,12H2,(H,15,16)
InChIKeyCPRLIGGILCSNGE-UHFFFAOYSA-N
XLogP1.01
TPSA102.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.23
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(1S)-1-amino-2-phenylethyl]-N-ethyl-1,2,4-oxadiazole-3-carboxamide
CID 102791120
(1S)-2-phenyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethanamine
CID 2512349
(1R)-2-phenyl-1-(3-piperidin-1-yl-1,2,4-oxadiazol-5-yl)ethanamine
CID 104902244
(1R)-1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-phenylethanamine
CID 29052317
1-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-2-phenylethanamine
CID 62099258
[2-[5-[(1S)-1-amino-2-phenylethyl]-1,2,4-oxadiazol-3-yl]phenyl] 2,2,2-trifluoroacetate
CID 142693144
1-[3-[2-(2-methoxyethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-2-phenylethanamine
CID 102926580
1-[3-(2,2-dimethylcyclopropyl)-1,2,4-oxadiazol-5-yl]-2-phenylethanamine
CID 107925222
5-(2-phenylethyl)-1,2,4-oxadiazole-3-carboxylic acid
CID 63383194
(1S)-1-[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]-2-phenylethanamine
CID 103832338
(1R)-2-phenyl-1-[3-(1,3-thiazol-5-yl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 104902160
1-[3-(2-methylfuran-3-yl)-1,2,4-oxadiazol-5-yl]-2-phenylethanamine
CID 104788871

Frequently Asked Questions

What is the IUPAC name of 5-(1-amino-2-phenylethyl)-1,2,4-oxadiazole-3-carboxylic acid?
The IUPAC name of 5-(1-amino-2-phenylethyl)-1,2,4-oxadiazole-3-carboxylic acid (CID 18318428) is 5-(1-amino-2-phenylethyl)-1,2,4-oxadiazole-3-carboxylic acid.
What is the SMILES notation for 5-(1-amino-2-phenylethyl)-1,2,4-oxadiazole-3-carboxylic acid?
The canonical SMILES for 5-(1-amino-2-phenylethyl)-1,2,4-oxadiazole-3-carboxylic acid is NC(Cc1ccccc1)c1nc(C(=O)O)no1.
What is the InChIKey of 5-(1-amino-2-phenylethyl)-1,2,4-oxadiazole-3-carboxylic acid?
The InChIKey is CPRLIGGILCSNGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O3/c12-8(6-7-4-2-1-3-5-7)10-13-9(11(15)16)14-17-10/h1-5,8H,6,12H2,(H,15,16).
What are the key properties of 5-(1-amino-2-phenylethyl)-1,2,4-oxadiazole-3-carboxylic acid?
5-(1-amino-2-phenylethyl)-1,2,4-oxadiazole-3-carboxylic acid has a molecular weight of 233.23 g/mol, XLogP of 1.01, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-amino-2-phenylethyl)-1,2,4-oxadiazole-3-carboxylic acid is sourced from PubChem (CID 18318428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).