tert-butyl (2R,3R)-2-[(2-bromo-1,3-thiazol-4-yl)methyl]-3-(ethylsulfonylamino)pyrrolidine-1-carboxylate

C15H24BrN3O4S2 — CID 137461325

IUPACtert-butyl (2R,3R)-2-[(2-bromo-1,3-thiazol-4-yl)methyl]-3-(ethylsulfonylamino)pyrrolidine-1-carboxylate
SMILESCCS(=O)(=O)N[C@@H]1CCN(C(=O)OC(C)(C)C)[C@@H]1Cc1csc(Br)n1
InChIInChI=1S/C15H24BrN3O4S2/c1-5-25(21,22)18-11-6-7-19(14(20)23-15(2,3)4)12(11)8-10-9-24-13(16)17-10/h9,11-12,18H,5-8H2,1-4H3/t11-,12-/m1/s1
InChIKeyMVWHZPVNVBZMAW-VXGBXAGGSA-N
MW454.41 g/mol
LogP2.77
Rot. Bonds5

About tert-butyl (2R,3R)-2-[(2-bromo-1,3-thiazol-4-yl)methyl]-3-(ethylsulfonylamino)pyrrolidine-1-carboxylate

tert-butyl (2R,3R)-2-[(2-bromo-1,3-thiazol-4-yl)methyl]-3-(ethylsulfonylamino)pyrrolidine-1-carboxylate (PubChem CID 137461325) has the molecular formula C15H24BrN3O4S2 and a molecular weight of 454.41 g/mol. Its IUPAC name is tert-butyl (2R,3R)-2-[(2-bromo-1,3-thiazol-4-yl)methyl]-3-(ethylsulfonylamino)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,3R)-2-[(2-bromo-1,3-thiazol-4-yl)methyl]-3-(ethylsulfonylamino)pyrrolidine-1-carboxylate
PubChem CID137461325
Molecular FormulaC15H24BrN3O4S2
Molecular Weight454.41 g/mol
Exact Mass453.04
IUPAC Nametert-butyl (2R,3R)-2-[(2-bromo-1,3-thiazol-4-yl)methyl]-3-(ethylsulfonylamino)pyrrolidine-1-carboxylate
SMILESCCS(=O)(=O)N[C@@H]1CCN(C(=O)OC(C)(C)C)[C@@H]1Cc1csc(Br)n1
InChIInChI=1S/C15H24BrN3O4S2/c1-5-25(21,22)18-11-6-7-19(14(20)23-15(2,3)4)12(11)8-10-9-24-13(16)17-10/h9,11-12,18H,5-8H2,1-4H3/t11-,12-/m1/s1
InChIKeyMVWHZPVNVBZMAW-VXGBXAGGSA-N
XLogP2.77
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.41
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 2-[[3-[2-(2-aminoethoxy)phenyl]phenyl]methyl]-3-(ethylsulfonylamino)pyrrolidine-1-carboxylate
CID 169083849
tert-butyl 3-(methanesulfonamido)-2-[(3-phenylphenyl)methyl]pyrrolidine-1-carboxylate
CID 137461347
3-fluoro-4-[[(2S,3R)-2-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]sulfamoyl]-1-methylpyrrole-2-carboxylic acid
CID 153400975
tert-butyl (2R,3S)-2-ethyl-3-methylpyrrolidine-1-carboxylate
CID 170139098
N-[(2R,3R)-1-(cyclobutanecarbonyl)-2-[[2-(2-fluorophenyl)-1,3-thiazol-4-yl]methyl]pyrrolidin-3-yl]methanesulfonamide
CID 137461961
tert-butyl 3-(bromomethyl)-2-ethylpyrrolidine-1-carboxylate
CID 131021142
tert-butyl (2S,3R)-2-(aminomethyl)-3-hydroxypyrrolidine-1-carboxylate
CID 96611141
tert-butyl 2-(hydroxymethyl)-3-methylpyrrolidine-1-carboxylate
CID 67085705
tert-butyl (2S,3S)-2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-3-[[(1-fluorocyclopropyl)sulfonimidoyl]amino]pyrrolidine-1-carboxylate
CID 177365862
tert-butyl 3-(ethylsulfonylamino)piperidine-1-carboxylate
CID 75994051
2-[3-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]acetic acid
CID 83488189
tert-butyl 2-(chloromethyl)-3-fluoropyrrolidine-1-carboxylate
CID 25001209

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3R)-2-[(2-bromo-1,3-thiazol-4-yl)methyl]-3-(ethylsulfonylamino)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,3R)-2-[(2-bromo-1,3-thiazol-4-yl)methyl]-3-(ethylsulfonylamino)pyrrolidine-1-carboxylate (CID 137461325) is tert-butyl (2R,3R)-2-[(2-bromo-1,3-thiazol-4-yl)methyl]-3-(ethylsulfonylamino)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,3R)-2-[(2-bromo-1,3-thiazol-4-yl)methyl]-3-(ethylsulfonylamino)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,3R)-2-[(2-bromo-1,3-thiazol-4-yl)methyl]-3-(ethylsulfonylamino)pyrrolidine-1-carboxylate is CCS(=O)(=O)N[C@@H]1CCN(C(=O)OC(C)(C)C)[C@@H]1Cc1csc(Br)n1.
What is the InChIKey of tert-butyl (2R,3R)-2-[(2-bromo-1,3-thiazol-4-yl)methyl]-3-(ethylsulfonylamino)pyrrolidine-1-carboxylate?
The InChIKey is MVWHZPVNVBZMAW-VXGBXAGGSA-N. The full InChI is InChI=1S/C15H24BrN3O4S2/c1-5-25(21,22)18-11-6-7-19(14(20)23-15(2,3)4)12(11)8-10-9-24-13(16)17-10/h9,11-12,18H,5-8H2,1-4H3/t11-,12-/m1/s1.
What are the key properties of tert-butyl (2R,3R)-2-[(2-bromo-1,3-thiazol-4-yl)methyl]-3-(ethylsulfonylamino)pyrrolidine-1-carboxylate?
tert-butyl (2R,3R)-2-[(2-bromo-1,3-thiazol-4-yl)methyl]-3-(ethylsulfonylamino)pyrrolidine-1-carboxylate has a molecular weight of 454.41 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3R)-2-[(2-bromo-1,3-thiazol-4-yl)methyl]-3-(ethylsulfonylamino)pyrrolidine-1-carboxylate is sourced from PubChem (CID 137461325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).