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

C14H14BrN3O3 — CID 60832913

IUPAC2-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl-cyclopropylamino]acetic acid
SMILESO=C(O)CN(Cc1nc(-c2cccc(Br)c2)no1)C1CC1
InChIInChI=1S/C14H14BrN3O3/c15-10-3-1-2-9(6-10)14-16-12(21-17-14)7-18(8-13(19)20)11-4-5-11/h1-3,6,11H,4-5,7-8H2,(H,19,20)
InChIKeyYDQHUYDAEAUXAM-UHFFFAOYSA-N
MW352.19 g/mol
LogP2.55
Rot. Bonds6

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

2-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl-cyclopropylamino]acetic acid (PubChem CID 60832913) has the molecular formula C14H14BrN3O3 and a molecular weight of 352.19 g/mol. Its IUPAC name is 2-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl-cyclopropylamino]acetic acid.

Molecular Properties

Compound Name2-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl-cyclopropylamino]acetic acid
PubChem CID60832913
Molecular FormulaC14H14BrN3O3
Molecular Weight352.19 g/mol
Exact Mass351.02
IUPAC Name2-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl-cyclopropylamino]acetic acid
SMILESO=C(O)CN(Cc1nc(-c2cccc(Br)c2)no1)C1CC1
InChIInChI=1S/C14H14BrN3O3/c15-10-3-1-2-9(6-10)14-16-12(21-17-14)7-18(8-13(19)20)11-4-5-11/h1-3,6,11H,4-5,7-8H2,(H,19,20)
InChIKeyYDQHUYDAEAUXAM-UHFFFAOYSA-N
XLogP2.55
TPSA79.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.19
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]cyclopentane-1-carboxylic acid
CID 43471110
N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-chloro-N-methylbenzamide
CID 50874602
2-[[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl-(oxolan-2-ylmethyl)amino]methyl]phenol
CID 78820897
3-(3-bromophenyl)-5-(iodomethyl)-1,2,4-oxadiazole
CID 64787760
1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-3,4-diol
CID 106672017
3-(3-bromophenyl)-5-(piperidin-4-yloxymethyl)-1,2,4-oxadiazole
CID 63870917
2-benzylsulfanyl-N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylpropanamide
CID 132673739
N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(3-chlorophenyl)-N-methylacetamide
CID 100596745
N-[(3-fluorophenyl)methyl]-N-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]cyclopropanamine
CID 55828151
[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetate
CID 21175092
(3R)-1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-3-ol
CID 78963343
(2S)-2-amino-3-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]propanoic acid
CID 107773667

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl-cyclopropylamino]acetic acid?
The IUPAC name of 2-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl-cyclopropylamino]acetic acid (CID 60832913) is 2-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl-cyclopropylamino]acetic acid.
What is the SMILES notation for 2-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl-cyclopropylamino]acetic acid?
The canonical SMILES for 2-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl-cyclopropylamino]acetic acid is O=C(O)CN(Cc1nc(-c2cccc(Br)c2)no1)C1CC1.
What is the InChIKey of 2-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl-cyclopropylamino]acetic acid?
The InChIKey is YDQHUYDAEAUXAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrN3O3/c15-10-3-1-2-9(6-10)14-16-12(21-17-14)7-18(8-13(19)20)11-4-5-11/h1-3,6,11H,4-5,7-8H2,(H,19,20).
What are the key properties of 2-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl-cyclopropylamino]acetic acid?
2-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl-cyclopropylamino]acetic acid has a molecular weight of 352.19 g/mol, XLogP of 2.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl-cyclopropylamino]acetic acid is sourced from PubChem (CID 60832913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).