tert-butyl (2S)-2-[5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate

C20H25N3O3S — CID 5389916

IUPACtert-butyl (2S)-2-[5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1c1nnc(SC/C=C/c2ccccc2)o1
InChIInChI=1S/C20H25N3O3S/c1-20(2,3)26-19(24)23-13-7-12-16(23)17-21-22-18(25-17)27-14-8-11-15-9-5-4-6-10-15/h4-6,8-11,16H,7,12-14H2,1-3H3/b11-8+/t16-/m0/s1
InChIKeyPCKCLAQSWPIHIX-KXKDPZRNSA-N
MW387.51 g/mol
LogP4.95
Rot. Bonds5

About tert-butyl (2S)-2-[5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 5389916) has the molecular formula C20H25N3O3S and a molecular weight of 387.51 g/mol. Its IUPAC name is tert-butyl (2S)-2-[5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate
PubChem CID5389916
Molecular FormulaC20H25N3O3S
Molecular Weight387.51 g/mol
Exact Mass387.16
IUPAC Nametert-butyl (2S)-2-[5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1c1nnc(SC/C=C/c2ccccc2)o1
InChIInChI=1S/C20H25N3O3S/c1-20(2,3)26-19(24)23-13-7-12-16(23)17-21-22-18(25-17)27-14-8-11-15-9-5-4-6-10-15/h4-6,8-11,16H,7,12-14H2,1-3H3/b11-8+/t16-/m0/s1
InChIKeyPCKCLAQSWPIHIX-KXKDPZRNSA-N
XLogP4.95
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.51
LogP ≤ 54.95
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-[(E)-3-phenylprop-2-enyl]sulfanyl-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate (CID 5389916) is tert-butyl (2S)-2-[5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1c1nnc(SC/C=C/c2ccccc2)o1.
What is the InChIKey of tert-butyl (2S)-2-[5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is PCKCLAQSWPIHIX-KXKDPZRNSA-N. The full InChI is InChI=1S/C20H25N3O3S/c1-20(2,3)26-19(24)23-13-7-12-16(23)17-21-22-18(25-17)27-14-8-11-15-9-5-4-6-10-15/h4-6,8-11,16H,7,12-14H2,1-3H3/b11-8+/t16-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 387.51 g/mol, XLogP of 4.95, 5 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-[(E)-3-phenylprop-2-enyl]sulfanyl-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 5389916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).