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

C15H16ClN3O3 — CID 122083039

IUPAC2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl-cyclopropylamino]propanoic acid
SMILESCC(C(=O)O)N(Cc1nc(-c2ccc(Cl)cc2)no1)C1CC1
InChIInChI=1S/C15H16ClN3O3/c1-9(15(20)21)19(12-6-7-12)8-13-17-14(18-22-13)10-2-4-11(16)5-3-10/h2-5,9,12H,6-8H2,1H3,(H,20,21)
InChIKeyBPKLNLKARZGQOM-UHFFFAOYSA-N
MW321.76 g/mol
LogP2.83
Rot. Bonds6

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

2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl-cyclopropylamino]propanoic acid (PubChem CID 122083039) has the molecular formula C15H16ClN3O3 and a molecular weight of 321.76 g/mol. Its IUPAC name is 2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl-cyclopropylamino]propanoic acid.

Molecular Properties

Compound Name2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl-cyclopropylamino]propanoic acid
PubChem CID122083039
Molecular FormulaC15H16ClN3O3
Molecular Weight321.76 g/mol
Exact Mass321.09
IUPAC Name2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl-cyclopropylamino]propanoic acid
SMILESCC(C(=O)O)N(Cc1nc(-c2ccc(Cl)cc2)no1)C1CC1
InChIInChI=1S/C15H16ClN3O3/c1-9(15(20)21)19(12-6-7-12)8-13-17-14(18-22-13)10-2-4-11(16)5-3-10/h2-5,9,12H,6-8H2,1H3,(H,20,21)
InChIKeyBPKLNLKARZGQOM-UHFFFAOYSA-N
XLogP2.83
TPSA79.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.76
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[cyclopropyl-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl]amino]propanoic acid
CID 122100809
N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-ylacetamide
CID 6485217
2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-cyclopropylethanone
CID 63346525
4-[[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl-cyclopropylamino]methyl]benzamide
CID 46568053
3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl-methylamino]propanoic acid;hydrochloride
CID 119912219
(2S,3S)-2-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethylamino]-3-methylpentanoic acid
CID 122100215
N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methyl-N-propan-2-ylbenzamide
CID 1243431
N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-cyclohexyl-3,5-dimethylbenzamide
CID 8875279
2-[cyclopropyl-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]amino]propanoic acid
CID 122082994
2-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]propanoic acid
CID 119134449
(2S)-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-2-phenoxypropanamide
CID 8874769
2-amino-3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]propanoic acid
CID 43385553

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl-cyclopropylamino]propanoic acid?
The IUPAC name of 2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl-cyclopropylamino]propanoic acid (CID 122083039) is 2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl-cyclopropylamino]propanoic acid.
What is the SMILES notation for 2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl-cyclopropylamino]propanoic acid?
The canonical SMILES for 2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl-cyclopropylamino]propanoic acid is CC(C(=O)O)N(Cc1nc(-c2ccc(Cl)cc2)no1)C1CC1.
What is the InChIKey of 2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl-cyclopropylamino]propanoic acid?
The InChIKey is BPKLNLKARZGQOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN3O3/c1-9(15(20)21)19(12-6-7-12)8-13-17-14(18-22-13)10-2-4-11(16)5-3-10/h2-5,9,12H,6-8H2,1H3,(H,20,21).
What are the key properties of 2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl-cyclopropylamino]propanoic acid?
2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl-cyclopropylamino]propanoic acid has a molecular weight of 321.76 g/mol, XLogP of 2.83, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl-cyclopropylamino]propanoic acid is sourced from PubChem (CID 122083039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).