tert-butyl (2S)-2-[5-[(3-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate

C18H22ClN3O3S — CID 7006395

IUPACtert-butyl (2S)-2-[5-[(3-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1c1nnc(SCc2cccc(Cl)c2)o1
InChIInChI=1S/C18H22ClN3O3S/c1-18(2,3)25-17(23)22-9-5-8-14(22)15-20-21-16(24-15)26-11-12-6-4-7-13(19)10-12/h4,6-7,10,14H,5,8-9,11H2,1-3H3/t14-/m0/s1
InChIKeyCYFPIQWPQVLLMU-AWEZNQCLSA-N
MW395.91 g/mol
LogP5.09
Rot. Bonds4

About tert-butyl (2S)-2-[5-[(3-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[5-[(3-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 7006395) has the molecular formula C18H22ClN3O3S and a molecular weight of 395.91 g/mol. Its IUPAC name is tert-butyl (2S)-2-[5-[(3-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[5-[(3-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate
PubChem CID7006395
Molecular FormulaC18H22ClN3O3S
Molecular Weight395.91 g/mol
Exact Mass395.11
IUPAC Nametert-butyl (2S)-2-[5-[(3-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1c1nnc(SCc2cccc(Cl)c2)o1
InChIInChI=1S/C18H22ClN3O3S/c1-18(2,3)25-17(23)22-9-5-8-14(22)15-20-21-16(24-15)26-11-12-6-4-7-13(19)10-12/h4,6-7,10,14H,5,8-9,11H2,1-3H3/t14-/m0/s1
InChIKeyCYFPIQWPQVLLMU-AWEZNQCLSA-N
XLogP5.09
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.91
LogP ≤ 55.09
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-[(3-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[5-[(3-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate (CID 7006395) is tert-butyl (2S)-2-[5-[(3-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[5-[(3-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[5-[(3-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1c1nnc(SCc2cccc(Cl)c2)o1.
What is the InChIKey of tert-butyl (2S)-2-[5-[(3-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is CYFPIQWPQVLLMU-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H22ClN3O3S/c1-18(2,3)25-17(23)22-9-5-8-14(22)15-20-21-16(24-15)26-11-12-6-4-7-13(19)10-12/h4,6-7,10,14H,5,8-9,11H2,1-3H3/t14-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[5-[(3-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[5-[(3-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 395.91 g/mol, XLogP of 5.09, 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-[(3-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 7006395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).