tert-butyl 2-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate

C18H21Cl2N3O3S — CID 3848785

IUPACtert-butyl 2-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1c1nnc(SCc2c(Cl)cccc2Cl)o1
InChIInChI=1S/C18H21Cl2N3O3S/c1-18(2,3)26-17(24)23-9-5-8-14(23)15-21-22-16(25-15)27-10-11-12(19)6-4-7-13(11)20/h4,6-7,14H,5,8-10H2,1-3H3
InChIKeyJHFZUBRZBBYWKQ-UHFFFAOYSA-N
MW430.36 g/mol
LogP5.74
Rot. Bonds4

About tert-butyl 2-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate

tert-butyl 2-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 3848785) has the molecular formula C18H21Cl2N3O3S and a molecular weight of 430.36 g/mol. Its IUPAC name is tert-butyl 2-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate
PubChem CID3848785
Molecular FormulaC18H21Cl2N3O3S
Molecular Weight430.36 g/mol
Exact Mass429.07
IUPAC Nametert-butyl 2-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1c1nnc(SCc2c(Cl)cccc2Cl)o1
InChIInChI=1S/C18H21Cl2N3O3S/c1-18(2,3)26-17(24)23-9-5-8-14(23)15-21-22-16(25-15)27-10-11-12(19)6-4-7-13(11)20/h4,6-7,14H,5,8-10H2,1-3H3
InChIKeyJHFZUBRZBBYWKQ-UHFFFAOYSA-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

Analyze tert-butyl 2-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (2R)-2-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate
CID 2044579
tert-butyl (2S)-2-[5-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate
CID 667184
tert-butyl 2-[5-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate
CID 3785651
tert-butyl 4-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylate
CID 16876436
tert-butyl 2-(5-prop-2-enylsulfanyl-1,3,4-oxadiazol-2-yl)pyrrolidine-1-carboxylate
CID 74260642
tert-butyl 2-[5-[2-(2-ethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate
CID 3780880
tert-butyl 2-(5-propan-2-ylsulfanyl-1,3,4-oxadiazol-2-yl)pyrrolidine-1-carboxylate
CID 4554054
tert-butyl 2-[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate
CID 3851422
tert-butyl (2S)-2-(5-amino-1,3,4-oxadiazol-2-yl)pyrrolidine-1-carboxylate
CID 97057062
tert-butyl (2S)-2-[5-(3-phenylpropyl)-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylate
CID 166545118
tert-butyl 2-[5-(3-phenylphenyl)-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate
CID 130454621
tert-butyl 2-[[(2,6-dichlorophenyl)methylamino]methyl]pyrrolidine-1-carboxylate
CID 107248919

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate (CID 3848785) is tert-butyl 2-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1c1nnc(SCc2c(Cl)cccc2Cl)o1.
What is the InChIKey of tert-butyl 2-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is JHFZUBRZBBYWKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21Cl2N3O3S/c1-18(2,3)26-17(24)23-9-5-8-14(23)15-21-22-16(25-15)27-10-11-12(19)6-4-7-13(11)20/h4,6-7,14H,5,8-10H2,1-3H3.
What are the key properties of tert-butyl 2-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate?
tert-butyl 2-[5-[(2,6-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 2-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 3848785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).