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

C18H22FN3O3S — CID 664984

IUPACtert-butyl (2S)-2-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1c1nnc(SCc2ccccc2F)o1
InChIInChI=1S/C18H22FN3O3S/c1-18(2,3)25-17(23)22-10-6-9-14(22)15-20-21-16(24-15)26-11-12-7-4-5-8-13(12)19/h4-5,7-8,14H,6,9-11H2,1-3H3/t14-/m0/s1
InChIKeyACXRZVUTMUPFDC-AWEZNQCLSA-N
MW379.46 g/mol
LogP4.57
Rot. Bonds4

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

tert-butyl (2S)-2-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 664984) has the molecular formula C18H22FN3O3S and a molecular weight of 379.46 g/mol. Its IUPAC name is tert-butyl (2S)-2-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate
PubChem CID664984
Molecular FormulaC18H22FN3O3S
Molecular Weight379.46 g/mol
Exact Mass379.14
IUPAC Nametert-butyl (2S)-2-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1c1nnc(SCc2ccccc2F)o1
InChIInChI=1S/C18H22FN3O3S/c1-18(2,3)25-17(23)22-10-6-9-14(22)15-20-21-16(24-15)26-11-12-7-4-5-8-13(12)19/h4-5,7-8,14H,6,9-11H2,1-3H3/t14-/m0/s1
InChIKeyACXRZVUTMUPFDC-AWEZNQCLSA-N
XLogP4.57
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 54.57
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-[(2-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate (CID 664984) is tert-butyl (2S)-2-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1c1nnc(SCc2ccccc2F)o1.
What is the InChIKey of tert-butyl (2S)-2-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is ACXRZVUTMUPFDC-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H22FN3O3S/c1-18(2,3)25-17(23)22-10-6-9-14(22)15-20-21-16(24-15)26-11-12-7-4-5-8-13(12)19/h4-5,7-8,14H,6,9-11H2,1-3H3/t14-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 379.46 g/mol, XLogP of 4.57, 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-[(2-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 664984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).