[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] (2S)-2-(4-cyanophenoxy)propanoate

C20H16N4O6 — CID 8636146

IUPAC[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] (2S)-2-(4-cyanophenoxy)propanoate
SMILESC[C@H](Oc1ccc(C#N)cc1)C(=O)O[C@H](C)c1nnc(-c2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C20H16N4O6/c1-12(29-20(25)13(2)28-17-9-3-14(11-21)4-10-17)18-22-23-19(30-18)15-5-7-16(8-6-15)24(26)27/h3-10,12-13H,1-2H3/t12-,13+/m1/s1
InChIKeyVLZXJNUFFYEJGC-OLZOCXBDSA-N
MW408.37 g/mol
LogP3.59
Rot. Bonds7

About [(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] (2S)-2-(4-cyanophenoxy)propanoate

[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] (2S)-2-(4-cyanophenoxy)propanoate (PubChem CID 8636146) has the molecular formula C20H16N4O6 and a molecular weight of 408.37 g/mol. Its IUPAC name is [(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] (2S)-2-(4-cyanophenoxy)propanoate.

Molecular Properties

Compound Name[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] (2S)-2-(4-cyanophenoxy)propanoate
PubChem CID8636146
Molecular FormulaC20H16N4O6
Molecular Weight408.37 g/mol
Exact Mass408.11
IUPAC Name[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] (2S)-2-(4-cyanophenoxy)propanoate
SMILESC[C@H](Oc1ccc(C#N)cc1)C(=O)O[C@H](C)c1nnc(-c2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C20H16N4O6/c1-12(29-20(25)13(2)28-17-9-3-14(11-21)4-10-17)18-22-23-19(30-18)15-5-7-16(8-6-15)24(26)27/h3-10,12-13H,1-2H3/t12-,13+/m1/s1
InChIKeyVLZXJNUFFYEJGC-OLZOCXBDSA-N
XLogP3.59
TPSA141.38 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.37
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-cyanobenzoate
CID 7699190
[(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-(4-fluorophenoxy)acetate
CID 8601374
[(1R)-1-(3-nitrophenyl)ethyl] (2S)-2-(4-cyanophenoxy)propanoate
CID 8854837
[(1R)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-nitrobenzoate
CID 9414989
[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] butanoate
CID 7696372
[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] (2R)-2-phenylbutanoate
CID 7699963
[(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-oxopentanoate
CID 40763670
[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-hydroxy-5-methoxybenzoate
CID 7716244
[(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2,5-dimethoxybenzoate
CID 7716215
[(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 7696989
1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-(3-methyl-4-propan-2-ylphenoxy)acetate
CID 55392352
[(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3,4-dimethylbenzoate
CID 7700900

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] (2S)-2-(4-cyanophenoxy)propanoate?
The IUPAC name of [(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] (2S)-2-(4-cyanophenoxy)propanoate (CID 8636146) is [(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] (2S)-2-(4-cyanophenoxy)propanoate.
What is the SMILES notation for [(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] (2S)-2-(4-cyanophenoxy)propanoate?
The canonical SMILES for [(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] (2S)-2-(4-cyanophenoxy)propanoate is C[C@H](Oc1ccc(C#N)cc1)C(=O)O[C@H](C)c1nnc(-c2ccc([N+](=O)[O-])cc2)o1.
What is the InChIKey of [(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] (2S)-2-(4-cyanophenoxy)propanoate?
The InChIKey is VLZXJNUFFYEJGC-OLZOCXBDSA-N. The full InChI is InChI=1S/C20H16N4O6/c1-12(29-20(25)13(2)28-17-9-3-14(11-21)4-10-17)18-22-23-19(30-18)15-5-7-16(8-6-15)24(26)27/h3-10,12-13H,1-2H3/t12-,13+/m1/s1.
What are the key properties of [(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] (2S)-2-(4-cyanophenoxy)propanoate?
[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] (2S)-2-(4-cyanophenoxy)propanoate has a molecular weight of 408.37 g/mol, XLogP of 3.59, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] (2S)-2-(4-cyanophenoxy)propanoate is sourced from PubChem (CID 8636146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).