methyl 2-[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)butanoyl-[(3-fluorophenyl)methyl]amino]acetate

C20H26FN3O4 — CID 47072634

IUPACmethyl 2-[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)butanoyl-[(3-fluorophenyl)methyl]amino]acetate
SMILESCOC(=O)CN(Cc1cccc(F)c1)C(=O)CCCc1nc(C(C)(C)C)no1
InChIInChI=1S/C20H26FN3O4/c1-20(2,3)19-22-16(28-23-19)9-6-10-17(25)24(13-18(26)27-4)12-14-7-5-8-15(21)11-14/h5,7-8,11H,6,9-10,12-13H2,1-4H3
InChIKeyJAWJRUVCAKAPBC-UHFFFAOYSA-N
MW391.44 g/mol
LogP3.03
Rot. Bonds8

About methyl 2-[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)butanoyl-[(3-fluorophenyl)methyl]amino]acetate

methyl 2-[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)butanoyl-[(3-fluorophenyl)methyl]amino]acetate (PubChem CID 47072634) has the molecular formula C20H26FN3O4 and a molecular weight of 391.44 g/mol. Its IUPAC name is methyl 2-[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)butanoyl-[(3-fluorophenyl)methyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)butanoyl-[(3-fluorophenyl)methyl]amino]acetate
PubChem CID47072634
Molecular FormulaC20H26FN3O4
Molecular Weight391.44 g/mol
Exact Mass391.19
IUPAC Namemethyl 2-[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)butanoyl-[(3-fluorophenyl)methyl]amino]acetate
SMILESCOC(=O)CN(Cc1cccc(F)c1)C(=O)CCCc1nc(C(C)(C)C)no1
InChIInChI=1S/C20H26FN3O4/c1-20(2,3)19-22-16(28-23-19)9-6-10-17(25)24(13-18(26)27-4)12-14-7-5-8-15(21)11-14/h5,7-8,11H,6,9-10,12-13H2,1-4H3
InChIKeyJAWJRUVCAKAPBC-UHFFFAOYSA-N
XLogP3.03
TPSA85.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.44
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 2-[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)butanoyl-[(3-fluorophenyl)methyl]amino]acetate with MolForge

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Related Compounds

3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-N-[(3-fluorophenyl)methyl]-N-methylpropanamide
CID 86982425
2-[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)butanoyl-ethylamino]acetic acid
CID 119206094
3-[[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)butanoylamino]methyl]-N-ethylbenzamide
CID 55724183
4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-N-(4-fluorophenyl)-N-(pyridin-2-ylmethyl)butanamide
CID 87028346
3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-N-methyl-N-[(3-nitrophenyl)methyl]propanamide
CID 46439877
(2,6-dichlorophenyl) 3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)propanoate
CID 86982394
4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-N'-(4-fluorophenyl)butanehydrazide
CID 126799900
3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-N-[(3-cyanophenyl)methyl]-N-methylpropanamide
CID 38496583
4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-N-[2-(2-methoxyphenoxy)ethyl]-N-methylbutanamide
CID 55897724
N-(3-bromophenyl)-4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)butanamide
CID 39886363
N-ethyl-N-[(3-fluorophenyl)methyl]-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 55509879
4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-N-[[4-(phenylmethoxymethyl)phenyl]methyl]butanamide
CID 46456355

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)butanoyl-[(3-fluorophenyl)methyl]amino]acetate?
The IUPAC name of methyl 2-[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)butanoyl-[(3-fluorophenyl)methyl]amino]acetate (CID 47072634) is methyl 2-[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)butanoyl-[(3-fluorophenyl)methyl]amino]acetate.
What is the SMILES notation for methyl 2-[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)butanoyl-[(3-fluorophenyl)methyl]amino]acetate?
The canonical SMILES for methyl 2-[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)butanoyl-[(3-fluorophenyl)methyl]amino]acetate is COC(=O)CN(Cc1cccc(F)c1)C(=O)CCCc1nc(C(C)(C)C)no1.
What is the InChIKey of methyl 2-[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)butanoyl-[(3-fluorophenyl)methyl]amino]acetate?
The InChIKey is JAWJRUVCAKAPBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FN3O4/c1-20(2,3)19-22-16(28-23-19)9-6-10-17(25)24(13-18(26)27-4)12-14-7-5-8-15(21)11-14/h5,7-8,11H,6,9-10,12-13H2,1-4H3.
What are the key properties of methyl 2-[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)butanoyl-[(3-fluorophenyl)methyl]amino]acetate?
methyl 2-[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)butanoyl-[(3-fluorophenyl)methyl]amino]acetate has a molecular weight of 391.44 g/mol, XLogP of 3.03, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)butanoyl-[(3-fluorophenyl)methyl]amino]acetate is sourced from PubChem (CID 47072634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).