tert-butyl 3-[5-[4-(3-methoxypyrrolidin-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carboxylate

C22H30N4O4 — CID 130454511

IUPACtert-butyl 3-[5-[4-(3-methoxypyrrolidin-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carboxylate
SMILESCOC1CCN(c2ccc(-c3nc(C4CCN(C(=O)OC(C)(C)C)C4)no3)cc2)C1
InChIInChI=1S/C22H30N4O4/c1-22(2,3)29-21(27)26-11-9-16(13-26)19-23-20(30-24-19)15-5-7-17(8-6-15)25-12-10-18(14-25)28-4/h5-8,16,18H,9-14H2,1-4H3
InChIKeyMLJBUIXYXZDSOR-UHFFFAOYSA-N
MW414.51 g/mol
LogP3.69
Rot. Bonds4

About tert-butyl 3-[5-[4-(3-methoxypyrrolidin-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carboxylate

tert-butyl 3-[5-[4-(3-methoxypyrrolidin-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carboxylate (PubChem CID 130454511) has the molecular formula C22H30N4O4 and a molecular weight of 414.51 g/mol. Its IUPAC name is tert-butyl 3-[5-[4-(3-methoxypyrrolidin-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[5-[4-(3-methoxypyrrolidin-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carboxylate
PubChem CID130454511
Molecular FormulaC22H30N4O4
Molecular Weight414.51 g/mol
Exact Mass414.23
IUPAC Nametert-butyl 3-[5-[4-(3-methoxypyrrolidin-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carboxylate
SMILESCOC1CCN(c2ccc(-c3nc(C4CCN(C(=O)OC(C)(C)C)C4)no3)cc2)C1
InChIInChI=1S/C22H30N4O4/c1-22(2,3)29-21(27)26-11-9-16(13-26)19-23-20(30-24-19)15-5-7-17(8-6-15)25-12-10-18(14-25)28-4/h5-8,16,18H,9-14H2,1-4H3
InChIKeyMLJBUIXYXZDSOR-UHFFFAOYSA-N
XLogP3.69
TPSA80.93 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[5-[4-(3-methoxypyrrolidin-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[5-[4-(3-methoxypyrrolidin-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carboxylate (CID 130454511) is tert-butyl 3-[5-[4-(3-methoxypyrrolidin-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[5-[4-(3-methoxypyrrolidin-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[5-[4-(3-methoxypyrrolidin-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carboxylate is COC1CCN(c2ccc(-c3nc(C4CCN(C(=O)OC(C)(C)C)C4)no3)cc2)C1.
What is the InChIKey of tert-butyl 3-[5-[4-(3-methoxypyrrolidin-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carboxylate?
The InChIKey is MLJBUIXYXZDSOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O4/c1-22(2,3)29-21(27)26-11-9-16(13-26)19-23-20(30-24-19)15-5-7-17(8-6-15)25-12-10-18(14-25)28-4/h5-8,16,18H,9-14H2,1-4H3.
What are the key properties of tert-butyl 3-[5-[4-(3-methoxypyrrolidin-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carboxylate?
tert-butyl 3-[5-[4-(3-methoxypyrrolidin-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carboxylate has a molecular weight of 414.51 g/mol, XLogP of 3.69, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[5-[4-(3-methoxypyrrolidin-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 130454511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).