(2S,4R)-4-[[2-bromo-5-(trifluoromethyl)phenyl]sulfonylamino]-1-tert-butyl-2-methylpyrrolidin-1-ium-1-carboxylate

C17H22BrF3N2O4S — CID 68852935

IUPAC(2S,4R)-4-[[2-bromo-5-(trifluoromethyl)phenyl]sulfonylamino]-1-tert-butyl-2-methylpyrrolidin-1-ium-1-carboxylate
SMILESC[C@H]1C[C@@H](NS(=O)(=O)c2cc(C(F)(F)F)ccc2Br)C[N+]1(C(=O)[O-])C(C)(C)C
InChIInChI=1S/C17H22BrF3N2O4S/c1-10-7-12(9-23(10,15(24)25)16(2,3)4)22-28(26,27)14-8-11(17(19,20)21)5-6-13(14)18/h5-6,8,10,12,22H,7,9H2,1-4H3/t10-,12+,23?/m0/s1
InChIKeyCSMNFQXFYVPYJQ-YNQIEPDCSA-N
MW487.34 g/mol
LogP2.87
Rot. Bonds3

About (2S,4R)-4-[[2-bromo-5-(trifluoromethyl)phenyl]sulfonylamino]-1-tert-butyl-2-methylpyrrolidin-1-ium-1-carboxylate

(2S,4R)-4-[[2-bromo-5-(trifluoromethyl)phenyl]sulfonylamino]-1-tert-butyl-2-methylpyrrolidin-1-ium-1-carboxylate (PubChem CID 68852935) has the molecular formula C17H22BrF3N2O4S and a molecular weight of 487.34 g/mol. Its IUPAC name is (2S,4R)-4-[[2-bromo-5-(trifluoromethyl)phenyl]sulfonylamino]-1-tert-butyl-2-methylpyrrolidin-1-ium-1-carboxylate.

Molecular Properties

Compound Name(2S,4R)-4-[[2-bromo-5-(trifluoromethyl)phenyl]sulfonylamino]-1-tert-butyl-2-methylpyrrolidin-1-ium-1-carboxylate
PubChem CID68852935
Molecular FormulaC17H22BrF3N2O4S
Molecular Weight487.34 g/mol
Exact Mass486.04
IUPAC Name(2S,4R)-4-[[2-bromo-5-(trifluoromethyl)phenyl]sulfonylamino]-1-tert-butyl-2-methylpyrrolidin-1-ium-1-carboxylate
SMILESC[C@H]1C[C@@H](NS(=O)(=O)c2cc(C(F)(F)F)ccc2Br)C[N+]1(C(=O)[O-])C(C)(C)C
InChIInChI=1S/C17H22BrF3N2O4S/c1-10-7-12(9-23(10,15(24)25)16(2,3)4)22-28(26,27)14-8-11(17(19,20)21)5-6-13(14)18/h5-6,8,10,12,22H,7,9H2,1-4H3/t10-,12+,23?/m0/s1
InChIKeyCSMNFQXFYVPYJQ-YNQIEPDCSA-N
XLogP2.87
TPSA86.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.34
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-[[2-bromo-5-(trifluoromethyl)phenyl]sulfonylamino]-1-tert-butyl-2-methylpyrrolidin-1-ium-1-carboxylate?
The IUPAC name of (2S,4R)-4-[[2-bromo-5-(trifluoromethyl)phenyl]sulfonylamino]-1-tert-butyl-2-methylpyrrolidin-1-ium-1-carboxylate (CID 68852935) is (2S,4R)-4-[[2-bromo-5-(trifluoromethyl)phenyl]sulfonylamino]-1-tert-butyl-2-methylpyrrolidin-1-ium-1-carboxylate.
What is the SMILES notation for (2S,4R)-4-[[2-bromo-5-(trifluoromethyl)phenyl]sulfonylamino]-1-tert-butyl-2-methylpyrrolidin-1-ium-1-carboxylate?
The canonical SMILES for (2S,4R)-4-[[2-bromo-5-(trifluoromethyl)phenyl]sulfonylamino]-1-tert-butyl-2-methylpyrrolidin-1-ium-1-carboxylate is C[C@H]1C[C@@H](NS(=O)(=O)c2cc(C(F)(F)F)ccc2Br)C[N+]1(C(=O)[O-])C(C)(C)C.
What is the InChIKey of (2S,4R)-4-[[2-bromo-5-(trifluoromethyl)phenyl]sulfonylamino]-1-tert-butyl-2-methylpyrrolidin-1-ium-1-carboxylate?
The InChIKey is CSMNFQXFYVPYJQ-YNQIEPDCSA-N. The full InChI is InChI=1S/C17H22BrF3N2O4S/c1-10-7-12(9-23(10,15(24)25)16(2,3)4)22-28(26,27)14-8-11(17(19,20)21)5-6-13(14)18/h5-6,8,10,12,22H,7,9H2,1-4H3/t10-,12+,23?/m0/s1.
What are the key properties of (2S,4R)-4-[[2-bromo-5-(trifluoromethyl)phenyl]sulfonylamino]-1-tert-butyl-2-methylpyrrolidin-1-ium-1-carboxylate?
(2S,4R)-4-[[2-bromo-5-(trifluoromethyl)phenyl]sulfonylamino]-1-tert-butyl-2-methylpyrrolidin-1-ium-1-carboxylate has a molecular weight of 487.34 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-[[2-bromo-5-(trifluoromethyl)phenyl]sulfonylamino]-1-tert-butyl-2-methylpyrrolidin-1-ium-1-carboxylate is sourced from PubChem (CID 68852935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).