[(1R)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-(2-oxopyrrolidin-1-yl)benzoate

C22H21N3O5 — CID 8581434

IUPAC[(1R)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-(2-oxopyrrolidin-1-yl)benzoate
SMILESCOc1ccc(-c2nnc([C@@H](C)OC(=O)c3ccc(N4CCCC4=O)cc3)o2)cc1
InChIInChI=1S/C22H21N3O5/c1-14(20-23-24-21(30-20)15-7-11-18(28-2)12-8-15)29-22(27)16-5-9-17(10-6-16)25-13-3-4-19(25)26/h5-12,14H,3-4,13H2,1-2H3/t14-/m1/s1
InChIKeyAEBMMKRXARMDKI-CQSZACIVSA-N
MW407.43 g/mol
LogP3.79
Rot. Bonds6

About [(1R)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-(2-oxopyrrolidin-1-yl)benzoate

[(1R)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-(2-oxopyrrolidin-1-yl)benzoate (PubChem CID 8581434) has the molecular formula C22H21N3O5 and a molecular weight of 407.43 g/mol. Its IUPAC name is [(1R)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-(2-oxopyrrolidin-1-yl)benzoate.

Molecular Properties

Compound Name[(1R)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-(2-oxopyrrolidin-1-yl)benzoate
PubChem CID8581434
Molecular FormulaC22H21N3O5
Molecular Weight407.43 g/mol
Exact Mass407.15
IUPAC Name[(1R)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-(2-oxopyrrolidin-1-yl)benzoate
SMILESCOc1ccc(-c2nnc([C@@H](C)OC(=O)c3ccc(N4CCCC4=O)cc3)o2)cc1
InChIInChI=1S/C22H21N3O5/c1-14(20-23-24-21(30-20)15-7-11-18(28-2)12-8-15)29-22(27)16-5-9-17(10-6-16)25-13-3-4-19(25)26/h5-12,14H,3-4,13H2,1-2H3/t14-/m1/s1
InChIKeyAEBMMKRXARMDKI-CQSZACIVSA-N
XLogP3.79
TPSA94.76 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 8808670
[(1R)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-(hydroxymethyl)benzoate
CID 8845492
1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl 4-methylsulfanylbenzoate
CID 18202659
[(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3,4-dimethylbenzoate
CID 9290691
[(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-(propan-2-yloxymethyl)benzoate
CID 8644461
1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl 1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate
CID 43046856
[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 3,5-dimethoxybenzoate
CID 8872478
[4-(2-oxopyrrolidin-1-yl)phenyl] 4-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]benzoate
CID 134047665
[(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-bromobenzoate
CID 9017371
[(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-fluorobenzoate
CID 9198579
[(1R)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate
CID 39968668
[(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 5-bromopyridine-3-carboxylate
CID 9202698

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-(2-oxopyrrolidin-1-yl)benzoate?
The IUPAC name of [(1R)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-(2-oxopyrrolidin-1-yl)benzoate (CID 8581434) is [(1R)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-(2-oxopyrrolidin-1-yl)benzoate.
What is the SMILES notation for [(1R)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-(2-oxopyrrolidin-1-yl)benzoate?
The canonical SMILES for [(1R)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-(2-oxopyrrolidin-1-yl)benzoate is COc1ccc(-c2nnc([C@@H](C)OC(=O)c3ccc(N4CCCC4=O)cc3)o2)cc1.
What is the InChIKey of [(1R)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-(2-oxopyrrolidin-1-yl)benzoate?
The InChIKey is AEBMMKRXARMDKI-CQSZACIVSA-N. The full InChI is InChI=1S/C22H21N3O5/c1-14(20-23-24-21(30-20)15-7-11-18(28-2)12-8-15)29-22(27)16-5-9-17(10-6-16)25-13-3-4-19(25)26/h5-12,14H,3-4,13H2,1-2H3/t14-/m1/s1.
What are the key properties of [(1R)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-(2-oxopyrrolidin-1-yl)benzoate?
[(1R)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-(2-oxopyrrolidin-1-yl)benzoate has a molecular weight of 407.43 g/mol, XLogP of 3.79, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-(2-oxopyrrolidin-1-yl)benzoate is sourced from PubChem (CID 8581434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).