tert-butyl 2-[2-fluoro-4-[5-[3-(methoxymethyl)-4-(2-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]phenoxy]acetate

C28H34FN3O5 — CID 91114213

IUPACtert-butyl 2-[2-fluoro-4-[5-[3-(methoxymethyl)-4-(2-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]phenoxy]acetate
SMILESCOCc1cc(-c2nc(-c3ccc(OCC(=O)OC(C)(C)C)c(F)c3)no2)ccc1N1CCCCC1C
InChIInChI=1S/C28H34FN3O5/c1-18-8-6-7-13-32(18)23-11-9-20(14-21(23)16-34-5)27-30-26(31-37-27)19-10-12-24(22(29)15-19)35-17-25(33)36-28(2,3)4/h9-12,14-15,18H,6-8,13,16-17H2,1-5H3
InChIKeyAXKVRKCVHBNREE-UHFFFAOYSA-N
MW511.59 g/mol
LogP5.79
Rot. Bonds8

About tert-butyl 2-[2-fluoro-4-[5-[3-(methoxymethyl)-4-(2-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]phenoxy]acetate

tert-butyl 2-[2-fluoro-4-[5-[3-(methoxymethyl)-4-(2-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]phenoxy]acetate (PubChem CID 91114213) has the molecular formula C28H34FN3O5 and a molecular weight of 511.59 g/mol. Its IUPAC name is tert-butyl 2-[2-fluoro-4-[5-[3-(methoxymethyl)-4-(2-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]phenoxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-[2-fluoro-4-[5-[3-(methoxymethyl)-4-(2-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]phenoxy]acetate
PubChem CID91114213
Molecular FormulaC28H34FN3O5
Molecular Weight511.59 g/mol
Exact Mass511.25
IUPAC Nametert-butyl 2-[2-fluoro-4-[5-[3-(methoxymethyl)-4-(2-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]phenoxy]acetate
SMILESCOCc1cc(-c2nc(-c3ccc(OCC(=O)OC(C)(C)C)c(F)c3)no2)ccc1N1CCCCC1C
InChIInChI=1S/C28H34FN3O5/c1-18-8-6-7-13-32(18)23-11-9-20(14-21(23)16-34-5)27-30-26(31-37-27)19-10-12-24(22(29)15-19)35-17-25(33)36-28(2,3)4/h9-12,14-15,18H,6-8,13,16-17H2,1-5H3
InChIKeyAXKVRKCVHBNREE-UHFFFAOYSA-N
XLogP5.79
TPSA86.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.59
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-fluoro-4-[5-[3-(methoxymethyl)-4-(2-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]phenol
CID 174613823
tert-butyl 3-[[3-[5-[3-(methoxymethyl)-4-(2-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methoxy]propanoate
CID 66678478
5-[3-(methoxymethyl)-4-(2-methylpiperidin-1-yl)phenyl]-3-(3-methylphenyl)-1,2,4-oxadiazole
CID 76685326
1-[3-[5-[3-(methoxymethyl)-4-(2-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-N,N-dimethylmethanamine
CID 70836752
tert-butyl 2-[7-[5-[4-[(2R)-2-ethylpiperidin-1-yl]-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]acetate
CID 129390357
tert-butyl 3-[7-[5-[4-[(2R)-2-ethylpiperidin-1-yl]-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]propanoate
CID 129380101
tert-butyl 3-[7-[5-[4-[(2S)-2-ethylpiperidin-1-yl]-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]propanoate
CID 129380102
2-[[3-[5-[3-(methoxymethyl)-4-(2-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]cyclohexa-2,4-dien-1-yl]methoxy]acetic acid
CID 70843324
[4-[5-[3-(ethylsulfonylamino)-4-(2-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorophenyl] carbamate
CID 174733289
3-(4-deuterio-3-methylphenyl)-5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazole;3-(4-deuterio-3-methylphenyl)-5-[3-(methoxymethyl)-4-(2-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazole
CID 158125323
5-[3-(4-fluoro-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-(2-methylpiperidin-1-yl)benzonitrile
CID 175265204
5-[3-(5-fluoro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-(2-methylpiperidin-1-yl)aniline
CID 25255377

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-fluoro-4-[5-[3-(methoxymethyl)-4-(2-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]phenoxy]acetate?
The IUPAC name of tert-butyl 2-[2-fluoro-4-[5-[3-(methoxymethyl)-4-(2-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]phenoxy]acetate (CID 91114213) is tert-butyl 2-[2-fluoro-4-[5-[3-(methoxymethyl)-4-(2-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]phenoxy]acetate.
What is the SMILES notation for tert-butyl 2-[2-fluoro-4-[5-[3-(methoxymethyl)-4-(2-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]phenoxy]acetate?
The canonical SMILES for tert-butyl 2-[2-fluoro-4-[5-[3-(methoxymethyl)-4-(2-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]phenoxy]acetate is COCc1cc(-c2nc(-c3ccc(OCC(=O)OC(C)(C)C)c(F)c3)no2)ccc1N1CCCCC1C.
What is the InChIKey of tert-butyl 2-[2-fluoro-4-[5-[3-(methoxymethyl)-4-(2-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]phenoxy]acetate?
The InChIKey is AXKVRKCVHBNREE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34FN3O5/c1-18-8-6-7-13-32(18)23-11-9-20(14-21(23)16-34-5)27-30-26(31-37-27)19-10-12-24(22(29)15-19)35-17-25(33)36-28(2,3)4/h9-12,14-15,18H,6-8,13,16-17H2,1-5H3.
What are the key properties of tert-butyl 2-[2-fluoro-4-[5-[3-(methoxymethyl)-4-(2-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]phenoxy]acetate?
tert-butyl 2-[2-fluoro-4-[5-[3-(methoxymethyl)-4-(2-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]phenoxy]acetate has a molecular weight of 511.59 g/mol, XLogP of 5.79, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-fluoro-4-[5-[3-(methoxymethyl)-4-(2-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]phenoxy]acetate is sourced from PubChem (CID 91114213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).