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

C14H17N3O3 — CID 61010785

IUPAC3-[ethyl-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]amino]propanoic acid
SMILESCCN(CCC(=O)O)Cc1nc(-c2ccccc2)no1
InChIInChI=1S/C14H17N3O3/c1-2-17(9-8-13(18)19)10-12-15-14(16-20-12)11-6-4-3-5-7-11/h3-7H,2,8-10H2,1H3,(H,18,19)
InChIKeyLRJSDPPEVGGSHJ-UHFFFAOYSA-N
MW275.31 g/mol
LogP2.03
Rot. Bonds7

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

3-[ethyl-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]amino]propanoic acid (PubChem CID 61010785) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is 3-[ethyl-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[ethyl-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]amino]propanoic acid
PubChem CID61010785
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC Name3-[ethyl-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]amino]propanoic acid
SMILESCCN(CCC(=O)O)Cc1nc(-c2ccccc2)no1
InChIInChI=1S/C14H17N3O3/c1-2-17(9-8-13(18)19)10-12-15-14(16-20-12)11-6-4-3-5-7-11/h3-7H,2,8-10H2,1H3,(H,18,19)
InChIKeyLRJSDPPEVGGSHJ-UHFFFAOYSA-N
XLogP2.03
TPSA79.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[ethyl-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]amino]-2-methylpropan-2-ol
CID 78963940
3-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl-methylamino]propanoic acid;hydrochloride
CID 119912306
N,N-diethyl-2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethanamine;phosphoric acid
CID 6431771
3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl-methylamino]propanoic acid;hydrochloride
CID 119912219
3-[ethyl-[(5-phenyl-1,2-oxazol-3-yl)methyl]amino]propanoic acid
CID 61009666
3-[ethyl-[(5-phenyl-1,3-oxazol-2-yl)methyl]amino]propanoic acid
CID 61010033
3-[methyl-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]amino]propanoic acid;hydrochloride
CID 119911331
N-ethyl-3-phenyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]propanamide
CID 8836343
2-(3-phenyl-1,2,4-oxadiazol-5-yl)acetic acid
CID 7017713
1-methyl-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-3-propylurea
CID 17275261
1-[ethyl-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]amino]-2-methylpropan-2-ol
CID 111448307
2-[2-methoxyethyl-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]amino]ethanol
CID 111103170

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]amino]propanoic acid?
The IUPAC name of 3-[ethyl-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]amino]propanoic acid (CID 61010785) is 3-[ethyl-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]amino]propanoic acid.
What is the SMILES notation for 3-[ethyl-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]amino]propanoic acid?
The canonical SMILES for 3-[ethyl-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]amino]propanoic acid is CCN(CCC(=O)O)Cc1nc(-c2ccccc2)no1.
What is the InChIKey of 3-[ethyl-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]amino]propanoic acid?
The InChIKey is LRJSDPPEVGGSHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3/c1-2-17(9-8-13(18)19)10-12-15-14(16-20-12)11-6-4-3-5-7-11/h3-7H,2,8-10H2,1H3,(H,18,19).
What are the key properties of 3-[ethyl-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]amino]propanoic acid?
3-[ethyl-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]amino]propanoic acid has a molecular weight of 275.31 g/mol, XLogP of 2.03, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]amino]propanoic acid is sourced from PubChem (CID 61010785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).