2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoic acid

C19H20FN3O6 — CID 91884623

IUPAC2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoic acid
SMILESNC(CO)(CO)CO.O=C(O)c1cccc(-c2noc(-c3ccccc3F)n2)c1
InChIInChI=1S/C15H9FN2O3.C4H11NO3/c16-12-7-2-1-6-11(12)14-17-13(18-21-14)9-4-3-5-10(8-9)15(19)20;5-4(1-6,2-7)3-8/h1-8H,(H,19,20);6-8H,1-3,5H2
InChIKeyBRYADXLGAFFRFF-UHFFFAOYSA-N
MW405.38 g/mol
LogP0.90
Rot. Bonds6

About 2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoic acid

2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoic acid (PubChem CID 91884623) has the molecular formula C19H20FN3O6 and a molecular weight of 405.38 g/mol. Its IUPAC name is 2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoic acid.

Molecular Properties

Compound Name2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoic acid
PubChem CID91884623
Molecular FormulaC19H20FN3O6
Molecular Weight405.38 g/mol
Exact Mass405.13
IUPAC Name2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoic acid
SMILESNC(CO)(CO)CO.O=C(O)c1cccc(-c2noc(-c3ccccc3F)n2)c1
InChIInChI=1S/C15H9FN2O3.C4H11NO3/c16-12-7-2-1-6-11(12)14-17-13(18-21-14)9-4-3-5-10(8-9)15(19)20;5-4(1-6,2-7)3-8/h1-8H,(H,19,20);6-8H,1-3,5H2
InChIKeyBRYADXLGAFFRFF-UHFFFAOYSA-N
XLogP0.90
TPSA162.93 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.38
LogP ≤ 50.90
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Related Compounds

sodium;3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoic acid;3-(5-phenyl-1,2,4-oxadiazol-3-yl)benzoate
CID 162252966
sodium 3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoate
CID 23705996
[3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoyl]carbamic acid
CID 91226224
5-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]-2-hydroxybenzoic acid
CID 135924068
3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]aniline
CID 42281998
3-[5-(2-methylphenyl)-1,2,4-oxadiazol-3-yl]benzoic acid;3-(5-phenyl-1,2,4-oxadiazol-3-yl)benzoic acid
CID 159299001
3-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoic acid
CID 11818444
[3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]phenyl]methanediol
CID 123369622
3-[5-(4-methylthiophen-3-yl)-1,2,4-oxadiazol-3-yl]benzoic acid
CID 79807411
2-[2-(3-methoxypropoxy)ethoxy]ethyl 3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoate
CID 142953500
2,3,4,6-tetradeuterio-5-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoic acid
CID 121320596
3-[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid
CID 11414183

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoic acid?
The IUPAC name of 2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoic acid (CID 91884623) is 2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoic acid.
What is the SMILES notation for 2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoic acid?
The canonical SMILES for 2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoic acid is NC(CO)(CO)CO.O=C(O)c1cccc(-c2noc(-c3ccccc3F)n2)c1.
What is the InChIKey of 2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoic acid?
The InChIKey is BRYADXLGAFFRFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9FN2O3.C4H11NO3/c16-12-7-2-1-6-11(12)14-17-13(18-21-14)9-4-3-5-10(8-9)15(19)20;5-4(1-6,2-7)3-8/h1-8H,(H,19,20);6-8H,1-3,5H2.
What are the key properties of 2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoic acid?
2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoic acid has a molecular weight of 405.38 g/mol, XLogP of 0.90, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoic acid is sourced from PubChem (CID 91884623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).