tert-butyl (2S)-2-(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)pyrrolidine-1-carboxylate

C18H23N3O3S — CID 11913945

IUPACtert-butyl (2S)-2-(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1c1nnc(SCc2ccccc2)o1
InChIInChI=1S/C18H23N3O3S/c1-18(2,3)24-17(22)21-11-7-10-14(21)15-19-20-16(23-15)25-12-13-8-5-4-6-9-13/h4-6,8-9,14H,7,10-12H2,1-3H3/t14-/m0/s1
InChIKeyNBBAUFIORHNARV-AWEZNQCLSA-N
MW361.47 g/mol
LogP4.43
Rot. Bonds4

About tert-butyl (2S)-2-(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)pyrrolidine-1-carboxylate

tert-butyl (2S)-2-(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)pyrrolidine-1-carboxylate (PubChem CID 11913945) has the molecular formula C18H23N3O3S and a molecular weight of 361.47 g/mol. Its IUPAC name is tert-butyl (2S)-2-(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)pyrrolidine-1-carboxylate
PubChem CID11913945
Molecular FormulaC18H23N3O3S
Molecular Weight361.47 g/mol
Exact Mass361.15
IUPAC Nametert-butyl (2S)-2-(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1c1nnc(SCc2ccccc2)o1
InChIInChI=1S/C18H23N3O3S/c1-18(2,3)24-17(22)21-11-7-10-14(21)15-19-20-16(23-15)25-12-13-8-5-4-6-9-13/h4-6,8-9,14H,7,10-12H2,1-3H3/t14-/m0/s1
InChIKeyNBBAUFIORHNARV-AWEZNQCLSA-N
XLogP4.43
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)pyrrolidine-1-carboxylate (CID 11913945) is tert-butyl (2S)-2-(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1c1nnc(SCc2ccccc2)o1.
What is the InChIKey of tert-butyl (2S)-2-(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)pyrrolidine-1-carboxylate?
The InChIKey is NBBAUFIORHNARV-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H23N3O3S/c1-18(2,3)24-17(22)21-11-7-10-14(21)15-19-20-16(23-15)25-12-13-8-5-4-6-9-13/h4-6,8-9,14H,7,10-12H2,1-3H3/t14-/m0/s1.
What are the key properties of tert-butyl (2S)-2-(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)pyrrolidine-1-carboxylate has a molecular weight of 361.47 g/mol, XLogP of 4.43, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 11913945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).