2-[4-[[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]methyl]phenyl]propanoic acid

C14H17N3O3 — CID 106401631

IUPAC2-[4-[[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]methyl]phenyl]propanoic acid
SMILESCc1nc(CNCc2ccc(C(C)C(=O)O)cc2)no1
InChIInChI=1S/C14H17N3O3/c1-9(14(18)19)12-5-3-11(4-6-12)7-15-8-13-16-10(2)20-17-13/h3-6,9,15H,7-8H2,1-2H3,(H,18,19)
InChIKeyAZPKFEJPDDMUBB-UHFFFAOYSA-N
MW275.31 g/mol
LogP1.86
Rot. Bonds6

About 2-[4-[[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]methyl]phenyl]propanoic acid

2-[4-[[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]methyl]phenyl]propanoic acid (PubChem CID 106401631) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is 2-[4-[[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[4-[[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]methyl]phenyl]propanoic acid
PubChem CID106401631
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC Name2-[4-[[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]methyl]phenyl]propanoic acid
SMILESCc1nc(CNCc2ccc(C(C)C(=O)O)cc2)no1
InChIInChI=1S/C14H17N3O3/c1-9(14(18)19)12-5-3-11(4-6-12)7-15-8-13-16-10(2)20-17-13/h3-6,9,15H,7-8H2,1-2H3,(H,18,19)
InChIKeyAZPKFEJPDDMUBB-UHFFFAOYSA-N
XLogP1.86
TPSA88.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-(4-propan-2-ylphenyl)methanamine
CID 103721585
2-[4-[[(5-methyl-1,2-oxazol-3-yl)methylamino]methyl]phenyl]propanoic acid
CID 103243740
1-(4-ethylphenyl)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]methanamine
CID 103721561
2-[4-[[(4-bromophenyl)methylamino]methyl]phenyl]propanoic acid
CID 103234963
2-[4-[[(4-fluorophenyl)methylamino]methyl]phenyl]propanoic acid
CID 103234637
N-benzyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]acetamide
CID 107911441
1-(3,4-dibromophenyl)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]methanamine
CID 114078698
2-[4-[(prop-2-ynylamino)methyl]phenyl]propanoic acid
CID 103230587
N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-phenylpropan-1-amine
CID 113224953
2-[4-[[(5-chlorothiophen-2-yl)methylamino]methyl]phenyl]propanoic acid
CID 103254652
2-[5-[[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]methyl]thiophen-2-yl]acetic acid
CID 114182789
methyl 2-fluoro-4-[[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]methyl]benzoate
CID 106401710

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]methyl]phenyl]propanoic acid?
The IUPAC name of 2-[4-[[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]methyl]phenyl]propanoic acid (CID 106401631) is 2-[4-[[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]methyl]phenyl]propanoic acid.
What is the SMILES notation for 2-[4-[[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]methyl]phenyl]propanoic acid?
The canonical SMILES for 2-[4-[[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]methyl]phenyl]propanoic acid is Cc1nc(CNCc2ccc(C(C)C(=O)O)cc2)no1.
What is the InChIKey of 2-[4-[[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]methyl]phenyl]propanoic acid?
The InChIKey is AZPKFEJPDDMUBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3/c1-9(14(18)19)12-5-3-11(4-6-12)7-15-8-13-16-10(2)20-17-13/h3-6,9,15H,7-8H2,1-2H3,(H,18,19).
What are the key properties of 2-[4-[[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]methyl]phenyl]propanoic acid?
2-[4-[[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]methyl]phenyl]propanoic acid has a molecular weight of 275.31 g/mol, XLogP of 1.86, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]methyl]phenyl]propanoic acid is sourced from PubChem (CID 106401631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).