tert-butyl (2R)-2-[5-[(4-phenyltriazol-1-yl)methyl]-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carboxylate

C20H24N6O3 — CID 97350542

IUPACtert-butyl (2R)-2-[5-[(4-phenyltriazol-1-yl)methyl]-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H]1c1noc(Cn2cc(-c3ccccc3)nn2)n1
InChIInChI=1S/C20H24N6O3/c1-20(2,3)28-19(27)26-11-7-10-16(26)18-21-17(29-23-18)13-25-12-15(22-24-25)14-8-5-4-6-9-14/h4-6,8-9,12,16H,7,10-11,13H2,1-3H3/t16-/m1/s1
InChIKeyCEWCNXWDSZVQQG-MRXNPFEDSA-N
MW396.45 g/mol
LogP3.45
Rot. Bonds4

About tert-butyl (2R)-2-[5-[(4-phenyltriazol-1-yl)methyl]-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carboxylate

tert-butyl (2R)-2-[5-[(4-phenyltriazol-1-yl)methyl]-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carboxylate (PubChem CID 97350542) has the molecular formula C20H24N6O3 and a molecular weight of 396.45 g/mol. Its IUPAC name is tert-butyl (2R)-2-[5-[(4-phenyltriazol-1-yl)methyl]-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[5-[(4-phenyltriazol-1-yl)methyl]-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carboxylate
PubChem CID97350542
Molecular FormulaC20H24N6O3
Molecular Weight396.45 g/mol
Exact Mass396.19
IUPAC Nametert-butyl (2R)-2-[5-[(4-phenyltriazol-1-yl)methyl]-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H]1c1noc(Cn2cc(-c3ccccc3)nn2)n1
InChIInChI=1S/C20H24N6O3/c1-20(2,3)28-19(27)26-11-7-10-16(26)18-21-17(29-23-18)13-25-12-15(22-24-25)14-8-5-4-6-9-14/h4-6,8-9,12,16H,7,10-11,13H2,1-3H3/t16-/m1/s1
InChIKeyCEWCNXWDSZVQQG-MRXNPFEDSA-N
XLogP3.45
TPSA99.17 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[5-[(4-phenyltriazol-1-yl)methyl]-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-2-[5-[(4-phenyltriazol-1-yl)methyl]-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carboxylate (CID 97350542) is tert-butyl (2R)-2-[5-[(4-phenyltriazol-1-yl)methyl]-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-[5-[(4-phenyltriazol-1-yl)methyl]-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-[5-[(4-phenyltriazol-1-yl)methyl]-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@@H]1c1noc(Cn2cc(-c3ccccc3)nn2)n1.
What is the InChIKey of tert-butyl (2R)-2-[5-[(4-phenyltriazol-1-yl)methyl]-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carboxylate?
The InChIKey is CEWCNXWDSZVQQG-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H24N6O3/c1-20(2,3)28-19(27)26-11-7-10-16(26)18-21-17(29-23-18)13-25-12-15(22-24-25)14-8-5-4-6-9-14/h4-6,8-9,12,16H,7,10-11,13H2,1-3H3/t16-/m1/s1.
What are the key properties of tert-butyl (2R)-2-[5-[(4-phenyltriazol-1-yl)methyl]-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carboxylate?
tert-butyl (2R)-2-[5-[(4-phenyltriazol-1-yl)methyl]-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carboxylate has a molecular weight of 396.45 g/mol, XLogP of 3.45, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[5-[(4-phenyltriazol-1-yl)methyl]-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 97350542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).