tert-butyl (2R,4R)-4-[(2,5-dibromophenyl)sulfonylamino]-2-[[3-(trifluoromethyl)phenyl]carbamoyloxymethyl]pyrrolidine-1-carboxylate

C24H26Br2F3N3O6S — CID 68850087

IUPACtert-butyl (2R,4R)-4-[(2,5-dibromophenyl)sulfonylamino]-2-[[3-(trifluoromethyl)phenyl]carbamoyloxymethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](NS(=O)(=O)c2cc(Br)ccc2Br)C[C@@H]1COC(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H26Br2F3N3O6S/c1-23(2,3)38-22(34)32-12-17(31-39(35,36)20-10-15(25)7-8-19(20)26)11-18(32)13-37-21(33)30-16-6-4-5-14(9-16)24(27,28)29/h4-10,17-18,31H,11-13H2,1-3H3,(H,30,33)/t17-,18-/m1/s1
InChIKeyZBPIBJILHJSEOT-QZTJIDSGSA-N
MW701.36 g/mol
LogP6.14
Rot. Bonds6

About tert-butyl (2R,4R)-4-[(2,5-dibromophenyl)sulfonylamino]-2-[[3-(trifluoromethyl)phenyl]carbamoyloxymethyl]pyrrolidine-1-carboxylate

tert-butyl (2R,4R)-4-[(2,5-dibromophenyl)sulfonylamino]-2-[[3-(trifluoromethyl)phenyl]carbamoyloxymethyl]pyrrolidine-1-carboxylate (PubChem CID 68850087) has the molecular formula C24H26Br2F3N3O6S and a molecular weight of 701.36 g/mol. Its IUPAC name is tert-butyl (2R,4R)-4-[(2,5-dibromophenyl)sulfonylamino]-2-[[3-(trifluoromethyl)phenyl]carbamoyloxymethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,4R)-4-[(2,5-dibromophenyl)sulfonylamino]-2-[[3-(trifluoromethyl)phenyl]carbamoyloxymethyl]pyrrolidine-1-carboxylate
PubChem CID68850087
Molecular FormulaC24H26Br2F3N3O6S
Molecular Weight701.36 g/mol
Exact Mass698.99
IUPAC Nametert-butyl (2R,4R)-4-[(2,5-dibromophenyl)sulfonylamino]-2-[[3-(trifluoromethyl)phenyl]carbamoyloxymethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](NS(=O)(=O)c2cc(Br)ccc2Br)C[C@@H]1COC(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H26Br2F3N3O6S/c1-23(2,3)38-22(34)32-12-17(31-39(35,36)20-10-15(25)7-8-19(20)26)11-18(32)13-37-21(33)30-16-6-4-5-14(9-16)24(27,28)29/h4-10,17-18,31H,11-13H2,1-3H3,(H,30,33)/t17-,18-/m1/s1
InChIKeyZBPIBJILHJSEOT-QZTJIDSGSA-N
XLogP6.14
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.36
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,4R)-4-[(2,5-dibromophenyl)sulfonylamino]-2-[[3-(trifluoromethyl)phenyl]carbamoyloxymethyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,4R)-4-[(2,5-dibromophenyl)sulfonylamino]-2-[[3-(trifluoromethyl)phenyl]carbamoyloxymethyl]pyrrolidine-1-carboxylate (CID 68850087) is tert-butyl (2R,4R)-4-[(2,5-dibromophenyl)sulfonylamino]-2-[[3-(trifluoromethyl)phenyl]carbamoyloxymethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,4R)-4-[(2,5-dibromophenyl)sulfonylamino]-2-[[3-(trifluoromethyl)phenyl]carbamoyloxymethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,4R)-4-[(2,5-dibromophenyl)sulfonylamino]-2-[[3-(trifluoromethyl)phenyl]carbamoyloxymethyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](NS(=O)(=O)c2cc(Br)ccc2Br)C[C@@H]1COC(=O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of tert-butyl (2R,4R)-4-[(2,5-dibromophenyl)sulfonylamino]-2-[[3-(trifluoromethyl)phenyl]carbamoyloxymethyl]pyrrolidine-1-carboxylate?
The InChIKey is ZBPIBJILHJSEOT-QZTJIDSGSA-N. The full InChI is InChI=1S/C24H26Br2F3N3O6S/c1-23(2,3)38-22(34)32-12-17(31-39(35,36)20-10-15(25)7-8-19(20)26)11-18(32)13-37-21(33)30-16-6-4-5-14(9-16)24(27,28)29/h4-10,17-18,31H,11-13H2,1-3H3,(H,30,33)/t17-,18-/m1/s1.
What are the key properties of tert-butyl (2R,4R)-4-[(2,5-dibromophenyl)sulfonylamino]-2-[[3-(trifluoromethyl)phenyl]carbamoyloxymethyl]pyrrolidine-1-carboxylate?
tert-butyl (2R,4R)-4-[(2,5-dibromophenyl)sulfonylamino]-2-[[3-(trifluoromethyl)phenyl]carbamoyloxymethyl]pyrrolidine-1-carboxylate has a molecular weight of 701.36 g/mol, XLogP of 6.14, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,4R)-4-[(2,5-dibromophenyl)sulfonylamino]-2-[[3-(trifluoromethyl)phenyl]carbamoyloxymethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 68850087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).