tert-butyl 2-[[3-[5-[3-(methoxymethyl)-4-methylphenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetate

C25H31N3O4 — CID 143784205

IUPACtert-butyl 2-[[3-[5-[3-(methoxymethyl)-4-methylphenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetate
SMILESCOCc1cc(-c2nc(-c3cccc(CN(C)CC(=O)OC(C)(C)C)c3)no2)ccc1C
InChIInChI=1S/C25H31N3O4/c1-17-10-11-20(13-21(17)16-30-6)24-26-23(27-32-24)19-9-7-8-18(12-19)14-28(5)15-22(29)31-25(2,3)4/h7-13H,14-16H2,1-6H3
InChIKeyHASRQIPMHPJFIX-UHFFFAOYSA-N
MW437.54 g/mol
LogP4.63
Rot. Bonds8

About tert-butyl 2-[[3-[5-[3-(methoxymethyl)-4-methylphenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetate

tert-butyl 2-[[3-[5-[3-(methoxymethyl)-4-methylphenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetate (PubChem CID 143784205) has the molecular formula C25H31N3O4 and a molecular weight of 437.54 g/mol. Its IUPAC name is tert-butyl 2-[[3-[5-[3-(methoxymethyl)-4-methylphenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[3-[5-[3-(methoxymethyl)-4-methylphenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetate
PubChem CID143784205
Molecular FormulaC25H31N3O4
Molecular Weight437.54 g/mol
Exact Mass437.23
IUPAC Nametert-butyl 2-[[3-[5-[3-(methoxymethyl)-4-methylphenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetate
SMILESCOCc1cc(-c2nc(-c3cccc(CN(C)CC(=O)OC(C)(C)C)c3)no2)ccc1C
InChIInChI=1S/C25H31N3O4/c1-17-10-11-20(13-21(17)16-30-6)24-26-23(27-32-24)19-9-7-8-18(12-19)14-28(5)15-22(29)31-25(2,3)4/h7-13H,14-16H2,1-6H3
InChIKeyHASRQIPMHPJFIX-UHFFFAOYSA-N
XLogP4.63
TPSA77.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl 2-[[3-[5-[3-(methoxymethyl)-4-methylphenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetate with MolForge

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Related Compounds

tert-butyl 2-[[3-[5-[4-(3-fluoro-2-methylphenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetate
CID 66678283
tert-butyl 2-[[3-[5-[4-(3,4-difluoro-2-methoxyphenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetate
CID 142711040
tert-butyl 2-[methyl-[[3-[5-[3-methyl-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetate
CID 66678352
2-[[3-[5-[3-(methoxymethyl)-4-phenylphenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetic acid
CID 58066357
tert-butyl 2-[[2-methoxy-4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetate
CID 66678210
tert-butyl 3-[[3-fluoro-5-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]propanoate
CID 66677970
3-[[3-[5-[4-(4-fluoro-2-methylphenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]propanoic acid
CID 130415276
2-[[4-[5-[3-(methoxymethyl)-4-[4-[2-[methyl-[[3-[5-[3-methyl-4-[2-(trifluoromethyl)phenyl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetyl]oxy-2-(trifluoromethyl)phenyl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetic acid
CID 91156070
2-[[3-fluoro-5-[5-[3-(methoxymethyl)-4-phenylphenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetic acid
CID 58066224
2-[[4-[5-[4-(5-fluoro-2-methylphenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetic acid
CID 46941017
2-[[4-[5-[4-(3-fluoro-2-methylphenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetic acid
CID 58066344
tert-butyl 3-[[3-[5-[3-(methoxymethyl)-4-(2-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methoxy]propanoate
CID 66678478

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[3-[5-[3-(methoxymethyl)-4-methylphenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetate?
The IUPAC name of tert-butyl 2-[[3-[5-[3-(methoxymethyl)-4-methylphenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetate (CID 143784205) is tert-butyl 2-[[3-[5-[3-(methoxymethyl)-4-methylphenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetate.
What is the SMILES notation for tert-butyl 2-[[3-[5-[3-(methoxymethyl)-4-methylphenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetate?
The canonical SMILES for tert-butyl 2-[[3-[5-[3-(methoxymethyl)-4-methylphenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetate is COCc1cc(-c2nc(-c3cccc(CN(C)CC(=O)OC(C)(C)C)c3)no2)ccc1C.
What is the InChIKey of tert-butyl 2-[[3-[5-[3-(methoxymethyl)-4-methylphenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetate?
The InChIKey is HASRQIPMHPJFIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O4/c1-17-10-11-20(13-21(17)16-30-6)24-26-23(27-32-24)19-9-7-8-18(12-19)14-28(5)15-22(29)31-25(2,3)4/h7-13H,14-16H2,1-6H3.
What are the key properties of tert-butyl 2-[[3-[5-[3-(methoxymethyl)-4-methylphenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetate?
tert-butyl 2-[[3-[5-[3-(methoxymethyl)-4-methylphenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetate has a molecular weight of 437.54 g/mol, XLogP of 4.63, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[3-[5-[3-(methoxymethyl)-4-methylphenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetate is sourced from PubChem (CID 143784205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).