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

C19H25N3O3S — CID 7613168

IUPACtert-butyl (2S)-2-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate
SMILESCc1cccc(CSc2nnc([C@@H]3CCCN3C(=O)OC(C)(C)C)o2)c1
InChIInChI=1S/C19H25N3O3S/c1-13-7-5-8-14(11-13)12-26-17-21-20-16(24-17)15-9-6-10-22(15)18(23)25-19(2,3)4/h5,7-8,11,15H,6,9-10,12H2,1-4H3/t15-/m0/s1
InChIKeyIVESDKXDXAGKDJ-HNNXBMFYSA-N
MW375.49 g/mol
LogP4.74
Rot. Bonds4

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

tert-butyl (2S)-2-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 7613168) has the molecular formula C19H25N3O3S and a molecular weight of 375.49 g/mol. Its IUPAC name is tert-butyl (2S)-2-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate
PubChem CID7613168
Molecular FormulaC19H25N3O3S
Molecular Weight375.49 g/mol
Exact Mass375.16
IUPAC Nametert-butyl (2S)-2-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate
SMILESCc1cccc(CSc2nnc([C@@H]3CCCN3C(=O)OC(C)(C)C)o2)c1
InChIInChI=1S/C19H25N3O3S/c1-13-7-5-8-14(11-13)12-26-17-21-20-16(24-17)15-9-6-10-22(15)18(23)25-19(2,3)4/h5,7-8,11,15H,6,9-10,12H2,1-4H3/t15-/m0/s1
InChIKeyIVESDKXDXAGKDJ-HNNXBMFYSA-N
XLogP4.74
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.49
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Tert-butyl 2-[5-(benzylsulfanyl)-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate
CID 11913945
(S)-tert-butyl 2-(5-((2-chloro-6-fluorobenzyl)thio)-1,3,4-oxadiazol-2-yl)pyrrolidine-1-carboxylate
CID 665583
tert-butyl N-[(1R)-2-methyl-1-[5-[(3-methylphenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]butyl]carbamate
CID 665480
tert-butyl 2-(5-{[(2E)-3-phenylprop-2-en-1-yl]sulfanyl}-1,3,4-oxadiazol-2-yl)pyrrolidine-1-carboxylate
CID 5389916
(S)-2-[5-(3-Chloro-benzylsulfanyl)-[1,3,4]oxadiazol-2-yl]-pyrrolidine-1-carboxylic acid tert-butyl ester
CID 7006395
(S)-2-[5-(4-Methyl-benzylsulfanyl)-[1,3,4]oxadiazol-2-yl]-pyrrolidine-1-carboxylic acid tert-butyl ester
CID 7614593
2-(3-Methyl-benzylsulfanyl)-5-(S)-pyrrolidin-2-yl-[1,3,4]oxadiazole
CID 16682528
(S)-tert-butyl (1-(5-((3-fluorobenzyl)thio)-1,3,4-oxadiazol-2-yl)-3-methylbutyl)carbamate
CID 662763
(S)-tert-butyl 2-(5-((2-fluorobenzyl)thio)-1,3,4-oxadiazol-2-yl)pyrrolidine-1-carboxylate
CID 664984
(S)-tert-butyl (1-(5-(benzylthio)-1,3,4-oxadiazol-2-yl)-3-(methylthio)propyl)carbamate
CID 665094
(S)-tert-butyl 2-(5-((2-chlorobenzyl)thio)-1,3,4-oxadiazol-2-yl)pyrrolidine-1-carboxylate
CID 665330
(2S)-2-[5-[(2,4-dichlorophenyl)methylthio]-1,3,4-oxadiazol-2-yl]-1-pyrrolidinecarboxylic acid tert-butyl ester
CID 665370

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate (CID 7613168) is tert-butyl (2S)-2-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate is Cc1cccc(CSc2nnc([C@@H]3CCCN3C(=O)OC(C)(C)C)o2)c1.
What is the InChIKey of tert-butyl (2S)-2-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is IVESDKXDXAGKDJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H25N3O3S/c1-13-7-5-8-14(11-13)12-26-17-21-20-16(24-17)15-9-6-10-22(15)18(23)25-19(2,3)4/h5,7-8,11,15H,6,9-10,12H2,1-4H3/t15-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 375.49 g/mol, XLogP of 4.74, 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-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 7613168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).