tert-butyl 3-[[4-[5-[difluoro(fluorosulfanyl)methyl]-1,2,4-oxadiazol-3-yl]-2-fluorobenzoyl]amino]pyrrolidine-1-carboxylate

C19H20F4N4O4S — CID 164881495

IUPACtert-butyl 3-[[4-[5-[difluoro(fluorosulfanyl)methyl]-1,2,4-oxadiazol-3-yl]-2-fluorobenzoyl]amino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NC(=O)c2ccc(-c3noc(C(F)(F)SF)n3)cc2F)C1
InChIInChI=1S/C19H20F4N4O4S/c1-18(2,3)30-17(29)27-7-6-11(9-27)24-15(28)12-5-4-10(8-13(12)20)14-25-16(31-26-14)19(21,22)32-23/h4-5,8,11H,6-7,9H2,1-3H3,(H,24,28)
InChIKeyIBBBYVIMGZPATI-UHFFFAOYSA-N
MW476.45 g/mol
LogP4.28
Rot. Bonds5

About tert-butyl 3-[[4-[5-[difluoro(fluorosulfanyl)methyl]-1,2,4-oxadiazol-3-yl]-2-fluorobenzoyl]amino]pyrrolidine-1-carboxylate

tert-butyl 3-[[4-[5-[difluoro(fluorosulfanyl)methyl]-1,2,4-oxadiazol-3-yl]-2-fluorobenzoyl]amino]pyrrolidine-1-carboxylate (PubChem CID 164881495) has the molecular formula C19H20F4N4O4S and a molecular weight of 476.45 g/mol. Its IUPAC name is tert-butyl 3-[[4-[5-[difluoro(fluorosulfanyl)methyl]-1,2,4-oxadiazol-3-yl]-2-fluorobenzoyl]amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[4-[5-[difluoro(fluorosulfanyl)methyl]-1,2,4-oxadiazol-3-yl]-2-fluorobenzoyl]amino]pyrrolidine-1-carboxylate
PubChem CID164881495
Molecular FormulaC19H20F4N4O4S
Molecular Weight476.45 g/mol
Exact Mass476.11
IUPAC Nametert-butyl 3-[[4-[5-[difluoro(fluorosulfanyl)methyl]-1,2,4-oxadiazol-3-yl]-2-fluorobenzoyl]amino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NC(=O)c2ccc(-c3noc(C(F)(F)SF)n3)cc2F)C1
InChIInChI=1S/C19H20F4N4O4S/c1-18(2,3)30-17(29)27-7-6-11(9-27)24-15(28)12-5-4-10(8-13(12)20)14-25-16(31-26-14)19(21,22)32-23/h4-5,8,11H,6-7,9H2,1-3H3,(H,24,28)
InChIKeyIBBBYVIMGZPATI-UHFFFAOYSA-N
XLogP4.28
TPSA97.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.45
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 3-[[4-[5-[difluoro(fluorosulfanyl)methyl]-1,2,4-oxadiazol-3-yl]-2-fluorobenzoyl]amino]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (3R)-3-[(4-amino-2-fluorobenzoyl)amino]pyrrolidine-1-carboxylate
CID 122598249
tert-butyl 3-[[2-fluoro-4-(4-methylimidazol-1-yl)benzoyl]amino]pyrrolidine-1-carboxylate
CID 175090651
N-(1-benzylpiperidin-4-yl)-2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 138489850
tert-butyl 4-[[3-[3-fluoro-4-[[(3S,5S)-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]carbamoyl]phenyl]-1,2,4-oxadiazol-5-yl]methoxy]piperidine-1-carboxylate
CID 53492681
tert-butyl (3S)-3-[[3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoyl]amino]piperidine-1-carboxylate
CID 168974665
tert-butyl (3R)-3-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]pyrrolidine-1-carboxylate
CID 151701098
tert-butyl 3-(pyridine-4-carbonylamino)pyrrolidine-1-carboxylate
CID 66630666
tert-butyl 3-[(4,5-diamino-2-fluorobenzoyl)amino]piperidine-1-carboxylate
CID 166815279
tert-butyl 4-[[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]amino]methyl]piperidine-1-carboxylate
CID 138489818
tert-butyl (3R)-3-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)pyrrolidine-1-carboxylate
CID 71629432
tert-butyl 3-[[4-(2,6-dimethylmorpholin-4-yl)-3-fluorobenzoyl]amino]pyrrolidine-1-carboxylate
CID 175091768
tert-butyl (3S)-3-[(4-iodobenzoyl)amino]pyrrolidine-1-carboxylate
CID 169298596

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[4-[5-[difluoro(fluorosulfanyl)methyl]-1,2,4-oxadiazol-3-yl]-2-fluorobenzoyl]amino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[4-[5-[difluoro(fluorosulfanyl)methyl]-1,2,4-oxadiazol-3-yl]-2-fluorobenzoyl]amino]pyrrolidine-1-carboxylate (CID 164881495) is tert-butyl 3-[[4-[5-[difluoro(fluorosulfanyl)methyl]-1,2,4-oxadiazol-3-yl]-2-fluorobenzoyl]amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[4-[5-[difluoro(fluorosulfanyl)methyl]-1,2,4-oxadiazol-3-yl]-2-fluorobenzoyl]amino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[4-[5-[difluoro(fluorosulfanyl)methyl]-1,2,4-oxadiazol-3-yl]-2-fluorobenzoyl]amino]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(NC(=O)c2ccc(-c3noc(C(F)(F)SF)n3)cc2F)C1.
What is the InChIKey of tert-butyl 3-[[4-[5-[difluoro(fluorosulfanyl)methyl]-1,2,4-oxadiazol-3-yl]-2-fluorobenzoyl]amino]pyrrolidine-1-carboxylate?
The InChIKey is IBBBYVIMGZPATI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F4N4O4S/c1-18(2,3)30-17(29)27-7-6-11(9-27)24-15(28)12-5-4-10(8-13(12)20)14-25-16(31-26-14)19(21,22)32-23/h4-5,8,11H,6-7,9H2,1-3H3,(H,24,28).
What are the key properties of tert-butyl 3-[[4-[5-[difluoro(fluorosulfanyl)methyl]-1,2,4-oxadiazol-3-yl]-2-fluorobenzoyl]amino]pyrrolidine-1-carboxylate?
tert-butyl 3-[[4-[5-[difluoro(fluorosulfanyl)methyl]-1,2,4-oxadiazol-3-yl]-2-fluorobenzoyl]amino]pyrrolidine-1-carboxylate has a molecular weight of 476.45 g/mol, XLogP of 4.28, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[4-[5-[difluoro(fluorosulfanyl)methyl]-1,2,4-oxadiazol-3-yl]-2-fluorobenzoyl]amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 164881495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).