tert-butyl (2S,4R)-2-formamido-4-[[2-(trifluoromethoxy)phenyl]sulfonylamino]pyrrolidine-1-carboxylate

C17H22F3N3O6S — CID 168872983

IUPACtert-butyl (2S,4R)-2-formamido-4-[[2-(trifluoromethoxy)phenyl]sulfonylamino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](NS(=O)(=O)c2ccccc2OC(F)(F)F)C[C@H]1NC=O
InChIInChI=1S/C17H22F3N3O6S/c1-16(2,3)29-15(25)23-9-11(8-14(23)21-10-24)22-30(26,27)13-7-5-4-6-12(13)28-17(18,19)20/h4-7,10-11,14,22H,8-9H2,1-3H3,(H,21,24)/t11-,14+/m1/s1
InChIKeyGZOOZRXFBGKFNG-RISCZKNCSA-N
MW453.44 g/mol
LogP1.95
Rot. Bonds6

About tert-butyl (2S,4R)-2-formamido-4-[[2-(trifluoromethoxy)phenyl]sulfonylamino]pyrrolidine-1-carboxylate

tert-butyl (2S,4R)-2-formamido-4-[[2-(trifluoromethoxy)phenyl]sulfonylamino]pyrrolidine-1-carboxylate (PubChem CID 168872983) has the molecular formula C17H22F3N3O6S and a molecular weight of 453.44 g/mol. Its IUPAC name is tert-butyl (2S,4R)-2-formamido-4-[[2-(trifluoromethoxy)phenyl]sulfonylamino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-2-formamido-4-[[2-(trifluoromethoxy)phenyl]sulfonylamino]pyrrolidine-1-carboxylate
PubChem CID168872983
Molecular FormulaC17H22F3N3O6S
Molecular Weight453.44 g/mol
Exact Mass453.12
IUPAC Nametert-butyl (2S,4R)-2-formamido-4-[[2-(trifluoromethoxy)phenyl]sulfonylamino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](NS(=O)(=O)c2ccccc2OC(F)(F)F)C[C@H]1NC=O
InChIInChI=1S/C17H22F3N3O6S/c1-16(2,3)29-15(25)23-9-11(8-14(23)21-10-24)22-30(26,27)13-7-5-4-6-12(13)28-17(18,19)20/h4-7,10-11,14,22H,8-9H2,1-3H3,(H,21,24)/t11-,14+/m1/s1
InChIKeyGZOOZRXFBGKFNG-RISCZKNCSA-N
XLogP1.95
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.44
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

N-[(3S)-piperidin-3-yl]-2-(trifluoromethoxy)benzenesulfonamide
CID 104982614
tert-butyl 4-[[2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carboxylate
CID 55987776
tert-butyl (2R,4R)-4-[(2,5-dibromophenyl)sulfonylamino]-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 70963376
tert-butyl (2S,4S)-2-[(2-methoxycarbonylphenoxy)methyl]-4-[(2,4,6-trimethylphenyl)sulfonylamino]pyrrolidine-1-carboxylate
CID 86595079
tert-butyl 3-[1-[2-(trifluoromethoxy)phenyl]sulfonylindol-5-yl]azetidine-1-carboxylate
CID 25070564
N-methoxy-2-(trifluoromethoxy)benzenesulfonamide
CID 60713586
N-(2-aminocyclopentyl)-2-(trifluoromethoxy)benzenesulfonamide
CID 63252615
tert-butyl (2R,4R)-2-[2-(benzenesulfonamido)ethyl]-4-fluoropyrrolidine-1-carboxylate
CID 126627836
(3R)-N-methyl-1-[2-(trifluoromethoxy)phenyl]sulfonylpiperidin-3-amine
CID 124627734
N-methyl-1-[2-(trifluoromethoxy)phenyl]sulfonylpiperidine-4-carboxamide
CID 31109375
tert-butyl (2R,4R)-4-[(2,5-dibromophenyl)sulfonylamino]-2-[[3-(trifluoromethyl)phenyl]carbamoyloxymethyl]pyrrolidine-1-carboxylate
CID 68850087
tert-butyl (2R,4R)-4-[(2,5-dibromophenyl)sulfonylamino]-2-(dimethylcarbamoyloxymethyl)pyrrolidine-1-carboxylate
CID 86635167

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-2-formamido-4-[[2-(trifluoromethoxy)phenyl]sulfonylamino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-2-formamido-4-[[2-(trifluoromethoxy)phenyl]sulfonylamino]pyrrolidine-1-carboxylate (CID 168872983) is tert-butyl (2S,4R)-2-formamido-4-[[2-(trifluoromethoxy)phenyl]sulfonylamino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-2-formamido-4-[[2-(trifluoromethoxy)phenyl]sulfonylamino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-2-formamido-4-[[2-(trifluoromethoxy)phenyl]sulfonylamino]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](NS(=O)(=O)c2ccccc2OC(F)(F)F)C[C@H]1NC=O.
What is the InChIKey of tert-butyl (2S,4R)-2-formamido-4-[[2-(trifluoromethoxy)phenyl]sulfonylamino]pyrrolidine-1-carboxylate?
The InChIKey is GZOOZRXFBGKFNG-RISCZKNCSA-N. The full InChI is InChI=1S/C17H22F3N3O6S/c1-16(2,3)29-15(25)23-9-11(8-14(23)21-10-24)22-30(26,27)13-7-5-4-6-12(13)28-17(18,19)20/h4-7,10-11,14,22H,8-9H2,1-3H3,(H,21,24)/t11-,14+/m1/s1.
What are the key properties of tert-butyl (2S,4R)-2-formamido-4-[[2-(trifluoromethoxy)phenyl]sulfonylamino]pyrrolidine-1-carboxylate?
tert-butyl (2S,4R)-2-formamido-4-[[2-(trifluoromethoxy)phenyl]sulfonylamino]pyrrolidine-1-carboxylate has a molecular weight of 453.44 g/mol, XLogP of 1.95, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-2-formamido-4-[[2-(trifluoromethoxy)phenyl]sulfonylamino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 168872983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).