tert-butyl (3R)-3-[(4-bromothiophen-3-yl)sulfonylamino]pyrrolidine-1-carboxylate

C13H19BrN2O4S2 — CID 70256800

IUPACtert-butyl (3R)-3-[(4-bromothiophen-3-yl)sulfonylamino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](NS(=O)(=O)c2cscc2Br)C1
InChIInChI=1S/C13H19BrN2O4S2/c1-13(2,3)20-12(17)16-5-4-9(6-16)15-22(18,19)11-8-21-7-10(11)14/h7-9,15H,4-6H2,1-3H3/t9-/m1/s1
InChIKeyXMCGDFKPZBXXAY-SECBINFHSA-N
MW411.34 g/mol
LogP2.80
Rot. Bonds3

About tert-butyl (3R)-3-[(4-bromothiophen-3-yl)sulfonylamino]pyrrolidine-1-carboxylate

tert-butyl (3R)-3-[(4-bromothiophen-3-yl)sulfonylamino]pyrrolidine-1-carboxylate (PubChem CID 70256800) has the molecular formula C13H19BrN2O4S2 and a molecular weight of 411.34 g/mol. Its IUPAC name is tert-butyl (3R)-3-[(4-bromothiophen-3-yl)sulfonylamino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[(4-bromothiophen-3-yl)sulfonylamino]pyrrolidine-1-carboxylate
PubChem CID70256800
Molecular FormulaC13H19BrN2O4S2
Molecular Weight411.34 g/mol
Exact Mass410.00
IUPAC Nametert-butyl (3R)-3-[(4-bromothiophen-3-yl)sulfonylamino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](NS(=O)(=O)c2cscc2Br)C1
InChIInChI=1S/C13H19BrN2O4S2/c1-13(2,3)20-12(17)16-5-4-9(6-16)15-22(18,19)11-8-21-7-10(11)14/h7-9,15H,4-6H2,1-3H3/t9-/m1/s1
InChIKeyXMCGDFKPZBXXAY-SECBINFHSA-N
XLogP2.80
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.34
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 3-[(4-bromophenyl)methylsulfonylamino]pyrrolidine-1-carboxylate
CID 71629704
tert-butyl (3R)-3-[(3-fluoro-4-methylphenyl)sulfonylamino]pyrrolidine-1-carboxylate
CID 66560214
tert-butyl 4-[(4-aminophenyl)sulfonylamino]piperidine-1-carboxylate
CID 53256090
tert-butyl 4-[(2,3-dichlorophenyl)sulfonylamino]piperidine-1-carboxylate
CID 24953157
tert-butyl 4-[[2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carboxylate
CID 55987776
tert-butyl 4-[(4-methoxycarbonylphenyl)sulfonylamino]piperidine-1-carboxylate
CID 53256088
tert-butyl 3-[1-(4-bromophenyl)ethylamino]pyrrolidine-1-carboxylate
CID 103711104
tert-butyl (3S)-3-[(2-bromo-4-pyridinyl)methylamino]pyrrolidine-1-carboxylate
CID 71629276
tert-butyl (3R)-3-[(5-bromo-2-pyridinyl)amino]pyrrolidine-1-carboxylate
CID 71629441
tert-butyl (3R)-3-[(3-bromophenyl)methylamino]pyrrolidine-1-carboxylate
CID 96951609
tert-butyl 3-(4-bromothiophen-3-yl)azetidine-1-carboxylate
CID 168982301
3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfamoyl]benzoic acid
CID 53255861

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[(4-bromothiophen-3-yl)sulfonylamino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[(4-bromothiophen-3-yl)sulfonylamino]pyrrolidine-1-carboxylate (CID 70256800) is tert-butyl (3R)-3-[(4-bromothiophen-3-yl)sulfonylamino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[(4-bromothiophen-3-yl)sulfonylamino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[(4-bromothiophen-3-yl)sulfonylamino]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@@H](NS(=O)(=O)c2cscc2Br)C1.
What is the InChIKey of tert-butyl (3R)-3-[(4-bromothiophen-3-yl)sulfonylamino]pyrrolidine-1-carboxylate?
The InChIKey is XMCGDFKPZBXXAY-SECBINFHSA-N. The full InChI is InChI=1S/C13H19BrN2O4S2/c1-13(2,3)20-12(17)16-5-4-9(6-16)15-22(18,19)11-8-21-7-10(11)14/h7-9,15H,4-6H2,1-3H3/t9-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[(4-bromothiophen-3-yl)sulfonylamino]pyrrolidine-1-carboxylate?
tert-butyl (3R)-3-[(4-bromothiophen-3-yl)sulfonylamino]pyrrolidine-1-carboxylate has a molecular weight of 411.34 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[(4-bromothiophen-3-yl)sulfonylamino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 70256800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).