tert-butyl (2R,4R)-4-[(2,5-dibromophenyl)sulfonylamino]-2-(dimethylcarbamoyloxymethyl)pyrrolidine-1-carboxylate

C19H27Br2N3O6S — CID 86635167

IUPACtert-butyl (2R,4R)-4-[(2,5-dibromophenyl)sulfonylamino]-2-(dimethylcarbamoyloxymethyl)pyrrolidine-1-carboxylate
SMILESCN(C)C(=O)OC[C@H]1C[C@@H](NS(=O)(=O)c2cc(Br)ccc2Br)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C19H27Br2N3O6S/c1-19(2,3)30-18(26)24-10-13(9-14(24)11-29-17(25)23(4)5)22-31(27,28)16-8-12(20)6-7-15(16)21/h6-8,13-14,22H,9-11H2,1-5H3/t13-,14-/m1/s1
InChIKeyOGOWBWYQMHTGKS-ZIAGYGMSSA-N
MW585.32 g/mol
LogP3.57
Rot. Bonds5

About tert-butyl (2R,4R)-4-[(2,5-dibromophenyl)sulfonylamino]-2-(dimethylcarbamoyloxymethyl)pyrrolidine-1-carboxylate

tert-butyl (2R,4R)-4-[(2,5-dibromophenyl)sulfonylamino]-2-(dimethylcarbamoyloxymethyl)pyrrolidine-1-carboxylate (PubChem CID 86635167) has the molecular formula C19H27Br2N3O6S and a molecular weight of 585.32 g/mol. Its IUPAC name is tert-butyl (2R,4R)-4-[(2,5-dibromophenyl)sulfonylamino]-2-(dimethylcarbamoyloxymethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,4R)-4-[(2,5-dibromophenyl)sulfonylamino]-2-(dimethylcarbamoyloxymethyl)pyrrolidine-1-carboxylate
PubChem CID86635167
Molecular FormulaC19H27Br2N3O6S
Molecular Weight585.32 g/mol
Exact Mass583.00
IUPAC Nametert-butyl (2R,4R)-4-[(2,5-dibromophenyl)sulfonylamino]-2-(dimethylcarbamoyloxymethyl)pyrrolidine-1-carboxylate
SMILESCN(C)C(=O)OC[C@H]1C[C@@H](NS(=O)(=O)c2cc(Br)ccc2Br)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C19H27Br2N3O6S/c1-19(2,3)30-18(26)24-10-13(9-14(24)11-29-17(25)23(4)5)22-31(27,28)16-8-12(20)6-7-15(16)21/h6-8,13-14,22H,9-11H2,1-5H3/t13-,14-/m1/s1
InChIKeyOGOWBWYQMHTGKS-ZIAGYGMSSA-N
XLogP3.57
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.32
LogP ≤ 53.57
H-Bond Donors ≤ 51
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-(dimethylcarbamoyloxymethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,4R)-4-[(2,5-dibromophenyl)sulfonylamino]-2-(dimethylcarbamoyloxymethyl)pyrrolidine-1-carboxylate (CID 86635167) is tert-butyl (2R,4R)-4-[(2,5-dibromophenyl)sulfonylamino]-2-(dimethylcarbamoyloxymethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,4R)-4-[(2,5-dibromophenyl)sulfonylamino]-2-(dimethylcarbamoyloxymethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,4R)-4-[(2,5-dibromophenyl)sulfonylamino]-2-(dimethylcarbamoyloxymethyl)pyrrolidine-1-carboxylate is CN(C)C(=O)OC[C@H]1C[C@@H](NS(=O)(=O)c2cc(Br)ccc2Br)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R,4R)-4-[(2,5-dibromophenyl)sulfonylamino]-2-(dimethylcarbamoyloxymethyl)pyrrolidine-1-carboxylate?
The InChIKey is OGOWBWYQMHTGKS-ZIAGYGMSSA-N. The full InChI is InChI=1S/C19H27Br2N3O6S/c1-19(2,3)30-18(26)24-10-13(9-14(24)11-29-17(25)23(4)5)22-31(27,28)16-8-12(20)6-7-15(16)21/h6-8,13-14,22H,9-11H2,1-5H3/t13-,14-/m1/s1.
What are the key properties of tert-butyl (2R,4R)-4-[(2,5-dibromophenyl)sulfonylamino]-2-(dimethylcarbamoyloxymethyl)pyrrolidine-1-carboxylate?
tert-butyl (2R,4R)-4-[(2,5-dibromophenyl)sulfonylamino]-2-(dimethylcarbamoyloxymethyl)pyrrolidine-1-carboxylate has a molecular weight of 585.32 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 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-(dimethylcarbamoyloxymethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 86635167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).