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

• ChemBase ID: 121970
• Molecular Formular: C12H19N3O3S
• Molecular Mass: 285.36256
• Monoisotopic Mass: 285.11471248
• SMILES: c1(oc(nn1)SC)[C@H]1N(C(=O)OC(C)(C)C)CCC1
• Canonical SMILES: CSc1nnc(o1)[C@@H]1CCCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C12H19N3O3S/c1-12(2,3)18-11(16)15-7-5-6-8(15)9-13-14-10(17-9)19-4/h8H,5-7H2,1-4H3/t8-/m0/s1
• InChIKey: HEOGZQYGRHKFOS-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (2S)-2-[5-(methylsulfanyl)-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate
• IUPAC Traditional name: tert-butyl (2S)-2-[5-(methylsulfanyl)-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate
• Synonyms: (S)-tert-butyl 2-(5-(methylthio)-1,3,4-oxadiazol-2-yl)pyrrolidine-1-carboxylate

Database IDs

• PubChem SID: 162216323
• PubChem CID: 3164477

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7996148
• LogD (pH = 7.4): 1.7996148
• Log P: 1.7996148
• Molar Refractivity: 74.0722 cm^3
• Polarizability: 28.191553 Å^3
• Polar Surface Area: 68.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true