4-[5-[[[(2R)-oxolan-2-yl]methylamino]methyl]-1,2,4-oxadiazol-3-yl]benzoic acid

C15H17N3O4 — CID 56757805

IUPAC4-[5-[[[(2R)-oxolan-2-yl]methylamino]methyl]-1,2,4-oxadiazol-3-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2noc(CNC[C@H]3CCCO3)n2)cc1
InChIInChI=1S/C15H17N3O4/c19-15(20)11-5-3-10(4-6-11)14-17-13(22-18-14)9-16-8-12-2-1-7-21-12/h3-6,12,16H,1-2,7-9H2,(H,19,20)/t12-/m1/s1
InChIKeyPUWAFFKSHZFYKT-GFCCVEGCSA-N
MW303.32 g/mol
LogP1.70
Rot. Bonds6

About 4-[5-[[[(2R)-oxolan-2-yl]methylamino]methyl]-1,2,4-oxadiazol-3-yl]benzoic acid

4-[5-[[[(2R)-oxolan-2-yl]methylamino]methyl]-1,2,4-oxadiazol-3-yl]benzoic acid (PubChem CID 56757805) has the molecular formula C15H17N3O4 and a molecular weight of 303.32 g/mol. Its IUPAC name is 4-[5-[[[(2R)-oxolan-2-yl]methylamino]methyl]-1,2,4-oxadiazol-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-[[[(2R)-oxolan-2-yl]methylamino]methyl]-1,2,4-oxadiazol-3-yl]benzoic acid
PubChem CID56757805
Molecular FormulaC15H17N3O4
Molecular Weight303.32 g/mol
Exact Mass303.12
IUPAC Name4-[5-[[[(2R)-oxolan-2-yl]methylamino]methyl]-1,2,4-oxadiazol-3-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2noc(CNC[C@H]3CCCO3)n2)cc1
InChIInChI=1S/C15H17N3O4/c19-15(20)11-5-3-10(4-6-11)14-17-13(22-18-14)9-16-8-12-2-1-7-21-12/h3-6,12,16H,1-2,7-9H2,(H,19,20)/t12-/m1/s1
InChIKeyPUWAFFKSHZFYKT-GFCCVEGCSA-N
XLogP1.70
TPSA97.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[5-[[[(2R)-oxolan-2-yl]methylamino]methyl]-1,2,4-oxadiazol-3-yl]benzoic acid with MolForge

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Related Compounds

N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-(oxolan-2-yl)methanamine;hydrochloride
CID 119948139
4-[5-[(oxolan-2-ylmethylamino)methyl]furan-2-yl]benzoic acid
CID 17056052
4-[5-[(pyridin-4-ylmethylamino)methyl]-1,2,4-oxadiazol-3-yl]benzoic acid
CID 56751844
5-[(oxolan-2-ylmethylamino)methyl]-1,2-oxazole-3-carboxylic acid
CID 103234752
N-(oxolan-2-ylmethyl)-4-(3-phenyl-1,2,4-oxadiazol-5-yl)benzamide
CID 50829235
3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-(oxolan-2-ylmethyl)propanamide
CID 133209749
3-[3-(4-iodophenyl)-1,2,4-oxadiazol-5-yl]-N-[[(2R)-oxolan-2-yl]methyl]propanamide
CID 100763862
N-[[(2S)-oxolan-2-yl]methyl]-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 34750356
3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[[(2S)-oxolan-2-yl]methyl]propanamide
CID 7419913
1-cyclopropyl-N-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]methanamine
CID 43655500
4-[[(2R)-oxolan-2-yl]methylsulfamoyl]benzoic acid
CID 796841
4-[5-(2,2-dimethylpropyl)-1,2,4-oxadiazol-3-yl]benzoic acid
CID 54595268

Frequently Asked Questions

What is the IUPAC name of 4-[5-[[[(2R)-oxolan-2-yl]methylamino]methyl]-1,2,4-oxadiazol-3-yl]benzoic acid?
The IUPAC name of 4-[5-[[[(2R)-oxolan-2-yl]methylamino]methyl]-1,2,4-oxadiazol-3-yl]benzoic acid (CID 56757805) is 4-[5-[[[(2R)-oxolan-2-yl]methylamino]methyl]-1,2,4-oxadiazol-3-yl]benzoic acid.
What is the SMILES notation for 4-[5-[[[(2R)-oxolan-2-yl]methylamino]methyl]-1,2,4-oxadiazol-3-yl]benzoic acid?
The canonical SMILES for 4-[5-[[[(2R)-oxolan-2-yl]methylamino]methyl]-1,2,4-oxadiazol-3-yl]benzoic acid is O=C(O)c1ccc(-c2noc(CNC[C@H]3CCCO3)n2)cc1.
What is the InChIKey of 4-[5-[[[(2R)-oxolan-2-yl]methylamino]methyl]-1,2,4-oxadiazol-3-yl]benzoic acid?
The InChIKey is PUWAFFKSHZFYKT-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H17N3O4/c19-15(20)11-5-3-10(4-6-11)14-17-13(22-18-14)9-16-8-12-2-1-7-21-12/h3-6,12,16H,1-2,7-9H2,(H,19,20)/t12-/m1/s1.
What are the key properties of 4-[5-[[[(2R)-oxolan-2-yl]methylamino]methyl]-1,2,4-oxadiazol-3-yl]benzoic acid?
4-[5-[[[(2R)-oxolan-2-yl]methylamino]methyl]-1,2,4-oxadiazol-3-yl]benzoic acid has a molecular weight of 303.32 g/mol, XLogP of 1.70, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[[[(2R)-oxolan-2-yl]methylamino]methyl]-1,2,4-oxadiazol-3-yl]benzoic acid is sourced from PubChem (CID 56757805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).