tert-butyl 3-oxopyrrolidine-1-carboxylate;tert-butyl 3-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylate;1,1,1-trifluoro-N-phenylmethanesulfonamide

C26H35F6N3O10S2 — CID 159836864

IUPACtert-butyl 3-oxopyrrolidine-1-carboxylate;tert-butyl 3-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylate;1,1,1-trifluoro-N-phenylmethanesulfonamide
SMILESCC(C)(C)OC(=O)N1CC=C(OS(=O)(=O)C(F)(F)F)C1.CC(C)(C)OC(=O)N1CCC(=O)C1.O=S(=O)(Nc1ccccc1)C(F)(F)F
InChIInChI=1S/C10H14F3NO5S.C9H15NO3.C7H6F3NO2S/c1-9(2,3)18-8(15)14-5-4-7(6-14)19-20(16,17)10(11,12)13;1-9(2,3)13-8(12)10-5-4-7(11)6-10;8-7(9,10)14(12,13)11-6-4-2-1-3-5-6/h4H,5-6H2,1-3H3;4-6H2,1-3H3;1-5,11H
InChIKeyNOENEHYGTODHLN-UHFFFAOYSA-N
MW727.70 g/mol
LogP5.13
Rot. Bonds4

About tert-butyl 3-oxopyrrolidine-1-carboxylate;tert-butyl 3-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylate;1,1,1-trifluoro-N-phenylmethanesulfonamide

tert-butyl 3-oxopyrrolidine-1-carboxylate;tert-butyl 3-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylate;1,1,1-trifluoro-N-phenylmethanesulfonamide (PubChem CID 159836864) has the molecular formula C26H35F6N3O10S2 and a molecular weight of 727.70 g/mol. Its IUPAC name is tert-butyl 3-oxopyrrolidine-1-carboxylate;tert-butyl 3-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylate;1,1,1-trifluoro-N-phenylmethanesulfonamide.

Molecular Properties

Compound Nametert-butyl 3-oxopyrrolidine-1-carboxylate;tert-butyl 3-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylate;1,1,1-trifluoro-N-phenylmethanesulfonamide
PubChem CID159836864
Molecular FormulaC26H35F6N3O10S2
Molecular Weight727.70 g/mol
Exact Mass727.17
IUPAC Nametert-butyl 3-oxopyrrolidine-1-carboxylate;tert-butyl 3-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylate;1,1,1-trifluoro-N-phenylmethanesulfonamide
SMILESCC(C)(C)OC(=O)N1CC=C(OS(=O)(=O)C(F)(F)F)C1.CC(C)(C)OC(=O)N1CCC(=O)C1.O=S(=O)(Nc1ccccc1)C(F)(F)F
InChIInChI=1S/C10H14F3NO5S.C9H15NO3.C7H6F3NO2S/c1-9(2,3)18-8(15)14-5-4-7(6-14)19-20(16,17)10(11,12)13;1-9(2,3)13-8(12)10-5-4-7(11)6-10;8-7(9,10)14(12,13)11-6-4-2-1-3-5-6/h4H,5-6H2,1-3H3;4-6H2,1-3H3;1-5,11H
InChIKeyNOENEHYGTODHLN-UHFFFAOYSA-N
XLogP5.13
TPSA165.69 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.70
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

ethane;phenyl 4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 90990755
tert-butyl 7-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 21250582
tert-butyl 4-methylsulfonyloxy-3,6-dihydro-2H-pyridine-1-carboxylate
CID 58374576
tert-butyl 3-phenyl-2,5-dihydropyrrole-1-carboxylate
CID 58641264
tert-butyl 7-phenylmethoxy-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 151983150
tert-butyl (2S)-2-benzyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 129410140
tert-butyl (2R)-2-methyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 118897319
1-O-tert-butyl 2-O-methyl 5-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1,2-dicarboxylate
CID 118235782
1-O-tert-butyl 2-O-methyl 4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1,2-dicarboxylate
CID 90420493
tert-butyl 5-(phenylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 58064572
tert-butyl 4-stannyl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 174476603
1-O-tert-butyl 2-O-methyl 4-oxopiperidine-1,2-dicarboxylate;1-O-tert-butyl 6-O-methyl 4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1,6-dicarboxylate
CID 161164468

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-oxopyrrolidine-1-carboxylate;tert-butyl 3-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylate;1,1,1-trifluoro-N-phenylmethanesulfonamide?
The IUPAC name of tert-butyl 3-oxopyrrolidine-1-carboxylate;tert-butyl 3-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylate;1,1,1-trifluoro-N-phenylmethanesulfonamide (CID 159836864) is tert-butyl 3-oxopyrrolidine-1-carboxylate;tert-butyl 3-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylate;1,1,1-trifluoro-N-phenylmethanesulfonamide.
What is the SMILES notation for tert-butyl 3-oxopyrrolidine-1-carboxylate;tert-butyl 3-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylate;1,1,1-trifluoro-N-phenylmethanesulfonamide?
The canonical SMILES for tert-butyl 3-oxopyrrolidine-1-carboxylate;tert-butyl 3-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylate;1,1,1-trifluoro-N-phenylmethanesulfonamide is CC(C)(C)OC(=O)N1CC=C(OS(=O)(=O)C(F)(F)F)C1.CC(C)(C)OC(=O)N1CCC(=O)C1.O=S(=O)(Nc1ccccc1)C(F)(F)F.
What is the InChIKey of tert-butyl 3-oxopyrrolidine-1-carboxylate;tert-butyl 3-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylate;1,1,1-trifluoro-N-phenylmethanesulfonamide?
The InChIKey is NOENEHYGTODHLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3NO5S.C9H15NO3.C7H6F3NO2S/c1-9(2,3)18-8(15)14-5-4-7(6-14)19-20(16,17)10(11,12)13;1-9(2,3)13-8(12)10-5-4-7(11)6-10;8-7(9,10)14(12,13)11-6-4-2-1-3-5-6/h4H,5-6H2,1-3H3;4-6H2,1-3H3;1-5,11H.
What are the key properties of tert-butyl 3-oxopyrrolidine-1-carboxylate;tert-butyl 3-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylate;1,1,1-trifluoro-N-phenylmethanesulfonamide?
tert-butyl 3-oxopyrrolidine-1-carboxylate;tert-butyl 3-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylate;1,1,1-trifluoro-N-phenylmethanesulfonamide has a molecular weight of 727.70 g/mol, XLogP of 5.13, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-oxopyrrolidine-1-carboxylate;tert-butyl 3-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylate;1,1,1-trifluoro-N-phenylmethanesulfonamide is sourced from PubChem (CID 159836864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).