(2S)-2-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methoxy]propanoic acid

C13H14N2O4 — CID 104875900

IUPAC(2S)-2-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methoxy]propanoic acid
SMILESCc1cccc(-c2nc(CO[C@@H](C)C(=O)O)no2)c1
InChIInChI=1S/C13H14N2O4/c1-8-4-3-5-10(6-8)12-14-11(15-19-12)7-18-9(2)13(16)17/h3-6,9H,7H2,1-2H3,(H,16,17)/t9-/m0/s1
InChIKeyAHARYPHKFHONAN-VIFPVBQESA-N
MW262.26 g/mol
LogP2.03
Rot. Bonds5

About (2S)-2-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methoxy]propanoic acid

(2S)-2-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methoxy]propanoic acid (PubChem CID 104875900) has the molecular formula C13H14N2O4 and a molecular weight of 262.26 g/mol. Its IUPAC name is (2S)-2-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methoxy]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methoxy]propanoic acid
PubChem CID104875900
Molecular FormulaC13H14N2O4
Molecular Weight262.26 g/mol
Exact Mass262.10
IUPAC Name(2S)-2-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methoxy]propanoic acid
SMILESCc1cccc(-c2nc(CO[C@@H](C)C(=O)O)no2)c1
InChIInChI=1S/C13H14N2O4/c1-8-4-3-5-10(6-8)12-14-11(15-19-12)7-18-9(2)13(16)17/h3-6,9H,7H2,1-2H3,(H,16,17)/t9-/m0/s1
InChIKeyAHARYPHKFHONAN-VIFPVBQESA-N
XLogP2.03
TPSA85.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methoxy]propanoic acid
CID 104875390
2-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]propanoic acid
CID 84695450
3-[(3-methylphenoxy)methyl]-5-phenyl-1,2,4-oxadiazole
CID 23205015
4-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methoxy]aniline
CID 61035214
3-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]propanoic acid
CID 43169532
3-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methylamino]propanoic acid
CID 43466307
methyl 4-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methoxy]-3-nitrobenzoate
CID 39534520
N-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]-2-phenylacetamide
CID 50755617
[(1R)-1-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]ethyl] acetate
CID 44605722
3-methyl-N-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]butan-2-amine
CID 42691823
(2S)-2-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methoxy]propanoic acid
CID 104876274
4-ethoxy-N-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]benzamide
CID 53003527

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methoxy]propanoic acid?
The IUPAC name of (2S)-2-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methoxy]propanoic acid (CID 104875900) is (2S)-2-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methoxy]propanoic acid.
What is the SMILES notation for (2S)-2-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methoxy]propanoic acid?
The canonical SMILES for (2S)-2-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methoxy]propanoic acid is Cc1cccc(-c2nc(CO[C@@H](C)C(=O)O)no2)c1.
What is the InChIKey of (2S)-2-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methoxy]propanoic acid?
The InChIKey is AHARYPHKFHONAN-VIFPVBQESA-N. The full InChI is InChI=1S/C13H14N2O4/c1-8-4-3-5-10(6-8)12-14-11(15-19-12)7-18-9(2)13(16)17/h3-6,9H,7H2,1-2H3,(H,16,17)/t9-/m0/s1.
What are the key properties of (2S)-2-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methoxy]propanoic acid?
(2S)-2-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methoxy]propanoic acid has a molecular weight of 262.26 g/mol, XLogP of 2.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methoxy]propanoic acid is sourced from PubChem (CID 104875900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).