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

C18H21Cl2N3O3S — CID 665370

IUPACtert-butyl (2S)-2-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1c1nnc(SCc2ccc(Cl)cc2Cl)o1
InChIInChI=1S/C18H21Cl2N3O3S/c1-18(2,3)26-17(24)23-8-4-5-14(23)15-21-22-16(25-15)27-10-11-6-7-12(19)9-13(11)20/h6-7,9,14H,4-5,8,10H2,1-3H3/t14-/m0/s1
InChIKeyJDZKHMFWSIVDHP-AWEZNQCLSA-N
MW430.36 g/mol
LogP5.74
Rot. Bonds4

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

tert-butyl (2S)-2-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 665370) has the molecular formula C18H21Cl2N3O3S and a molecular weight of 430.36 g/mol. Its IUPAC name is tert-butyl (2S)-2-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate
PubChem CID665370
Molecular FormulaC18H21Cl2N3O3S
Molecular Weight430.36 g/mol
Exact Mass429.07
IUPAC Nametert-butyl (2S)-2-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1c1nnc(SCc2ccc(Cl)cc2Cl)o1
InChIInChI=1S/C18H21Cl2N3O3S/c1-18(2,3)26-17(24)23-8-4-5-14(23)15-21-22-16(25-15)27-10-11-6-7-12(19)9-13(11)20/h6-7,9,14H,4-5,8,10H2,1-3H3/t14-/m0/s1
InChIKeyJDZKHMFWSIVDHP-AWEZNQCLSA-N
XLogP5.74
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.36
LogP ≤ 55.74
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-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate (CID 665370) is tert-butyl (2S)-2-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1c1nnc(SCc2ccc(Cl)cc2Cl)o1.
What is the InChIKey of tert-butyl (2S)-2-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is JDZKHMFWSIVDHP-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H21Cl2N3O3S/c1-18(2,3)26-17(24)23-8-4-5-14(23)15-21-22-16(25-15)27-10-11-6-7-12(19)9-13(11)20/h6-7,9,14H,4-5,8,10H2,1-3H3/t14-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 430.36 g/mol, XLogP of 5.74, 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-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 665370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).