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

C13H14ClN3O3 — CID 62637417

IUPAC2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl-methylamino]propanoic acid
SMILESCC(C(=O)O)N(C)Cc1nnc(-c2ccc(Cl)cc2)o1
InChIInChI=1S/C13H14ClN3O3/c1-8(13(18)19)17(2)7-11-15-16-12(20-11)9-3-5-10(14)6-4-9/h3-6,8H,7H2,1-2H3,(H,18,19)
InChIKeySCFHKYGHDKLGFP-UHFFFAOYSA-N
MW295.73 g/mol
LogP2.29
Rot. Bonds5

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

2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl-methylamino]propanoic acid (PubChem CID 62637417) has the molecular formula C13H14ClN3O3 and a molecular weight of 295.73 g/mol. Its IUPAC name is 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl-methylamino]propanoic acid.

Molecular Properties

Compound Name2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl-methylamino]propanoic acid
PubChem CID62637417
Molecular FormulaC13H14ClN3O3
Molecular Weight295.73 g/mol
Exact Mass295.07
IUPAC Name2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl-methylamino]propanoic acid
SMILESCC(C(=O)O)N(C)Cc1nnc(-c2ccc(Cl)cc2)o1
InChIInChI=1S/C13H14ClN3O3/c1-8(13(18)19)17(2)7-11-15-16-12(20-11)9-3-5-10(14)6-4-9/h3-6,8H,7H2,1-2H3,(H,18,19)
InChIKeySCFHKYGHDKLGFP-UHFFFAOYSA-N
XLogP2.29
TPSA79.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.73
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylamino]propanoic acid
CID 43466953
(2R)-1-[N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]anilino]propan-2-ol
CID 94824043
methyl 3-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl-methylamino]propanoate
CID 62013028
2-[methyl-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino]propanoic acid
CID 62637074
(1R)-1-(2,4-dichlorophenyl)-N-methyl-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]ethanamine
CID 95934999
2-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl-methylamino]propanoic acid
CID 75384716
(2S)-2-[[5-(2,6-dichlorophenyl)-1,3,4-oxadiazol-2-yl]methyl-methylamino]propanamide
CID 167868136
N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-propan-2-ylfuran-2-carboxamide
CID 35345708
4-tert-butyl-N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-propan-2-ylbenzamide
CID 35345713
methyl 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]propanoate
CID 75510883
2,3-dichloro-N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-propan-2-ylbenzamide
CID 35345881
4-chloro-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-N-propan-2-ylbenzenesulfonamide
CID 24555835

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl-methylamino]propanoic acid?
The IUPAC name of 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl-methylamino]propanoic acid (CID 62637417) is 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl-methylamino]propanoic acid.
What is the SMILES notation for 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl-methylamino]propanoic acid?
The canonical SMILES for 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl-methylamino]propanoic acid is CC(C(=O)O)N(C)Cc1nnc(-c2ccc(Cl)cc2)o1.
What is the InChIKey of 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl-methylamino]propanoic acid?
The InChIKey is SCFHKYGHDKLGFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O3/c1-8(13(18)19)17(2)7-11-15-16-12(20-11)9-3-5-10(14)6-4-9/h3-6,8H,7H2,1-2H3,(H,18,19).
What are the key properties of 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl-methylamino]propanoic acid?
2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl-methylamino]propanoic acid has a molecular weight of 295.73 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl-methylamino]propanoic acid is sourced from PubChem (CID 62637417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).