methyl 3-aminopropanoate;methyl 3-[[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]amino]propanoate;3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoic acid

C28H26F6N6O9 — CID 158690900

IUPACmethyl 3-aminopropanoate;methyl 3-[[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]amino]propanoate;3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoic acid
SMILESCOC(=O)CCN.COC(=O)CCNC(=O)c1cccc(-c2noc(C(F)(F)F)n2)c1.O=C(O)c1cccc(-c2noc(C(F)(F)F)n2)c1
InChIInChI=1S/C14H12F3N3O4.C10H5F3N2O3.C4H9NO2/c1-23-10(21)5-6-18-12(22)9-4-2-3-8(7-9)11-19-13(24-20-11)14(15,16)17;11-10(12,13)9-14-7(15-18-9)5-2-1-3-6(4-5)8(16)17;1-7-4(6)2-3-5/h2-4,7H,5-6H2,1H3,(H,18,22);1-4H,(H,16,17);2-3,5H2,1H3
InChIKeyIGIIKJDPZWGPDK-UHFFFAOYSA-N
MW704.54 g/mol
LogP4.01
Rot. Bonds9

About methyl 3-aminopropanoate;methyl 3-[[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]amino]propanoate;3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoic acid

methyl 3-aminopropanoate;methyl 3-[[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]amino]propanoate;3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoic acid (PubChem CID 158690900) has the molecular formula C28H26F6N6O9 and a molecular weight of 704.54 g/mol. Its IUPAC name is methyl 3-aminopropanoate;methyl 3-[[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]amino]propanoate;3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoic acid.

Molecular Properties

Compound Namemethyl 3-aminopropanoate;methyl 3-[[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]amino]propanoate;3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoic acid
PubChem CID158690900
Molecular FormulaC28H26F6N6O9
Molecular Weight704.54 g/mol
Exact Mass704.17
IUPAC Namemethyl 3-aminopropanoate;methyl 3-[[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]amino]propanoate;3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoic acid
SMILESCOC(=O)CCN.COC(=O)CCNC(=O)c1cccc(-c2noc(C(F)(F)F)n2)c1.O=C(O)c1cccc(-c2noc(C(F)(F)F)n2)c1
InChIInChI=1S/C14H12F3N3O4.C10H5F3N2O3.C4H9NO2/c1-23-10(21)5-6-18-12(22)9-4-2-3-8(7-9)11-19-13(24-20-11)14(15,16)17;11-10(12,13)9-14-7(15-18-9)5-2-1-3-6(4-5)8(16)17;1-7-4(6)2-3-5/h2-4,7H,5-6H2,1H3,(H,18,22);1-4H,(H,16,17);2-3,5H2,1H3
InChIKeyIGIIKJDPZWGPDK-UHFFFAOYSA-N
XLogP4.01
TPSA222.86 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.54
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Analyze methyl 3-aminopropanoate;methyl 3-[[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]amino]propanoate;3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-aminopropanoate;methyl 3-[[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]amino]propanoate;3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoic acid?
The IUPAC name of methyl 3-aminopropanoate;methyl 3-[[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]amino]propanoate;3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoic acid (CID 158690900) is methyl 3-aminopropanoate;methyl 3-[[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]amino]propanoate;3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoic acid.
What is the SMILES notation for methyl 3-aminopropanoate;methyl 3-[[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]amino]propanoate;3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoic acid?
The canonical SMILES for methyl 3-aminopropanoate;methyl 3-[[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]amino]propanoate;3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoic acid is COC(=O)CCN.COC(=O)CCNC(=O)c1cccc(-c2noc(C(F)(F)F)n2)c1.O=C(O)c1cccc(-c2noc(C(F)(F)F)n2)c1.
What is the InChIKey of methyl 3-aminopropanoate;methyl 3-[[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]amino]propanoate;3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoic acid?
The InChIKey is IGIIKJDPZWGPDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3N3O4.C10H5F3N2O3.C4H9NO2/c1-23-10(21)5-6-18-12(22)9-4-2-3-8(7-9)11-19-13(24-20-11)14(15,16)17;11-10(12,13)9-14-7(15-18-9)5-2-1-3-6(4-5)8(16)17;1-7-4(6)2-3-5/h2-4,7H,5-6H2,1H3,(H,18,22);1-4H,(H,16,17);2-3,5H2,1H3.
What are the key properties of methyl 3-aminopropanoate;methyl 3-[[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]amino]propanoate;3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoic acid?
methyl 3-aminopropanoate;methyl 3-[[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]amino]propanoate;3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoic acid has a molecular weight of 704.54 g/mol, XLogP of 4.01, 9 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-aminopropanoate;methyl 3-[[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]amino]propanoate;3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoic acid is sourced from PubChem (CID 158690900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).