tert-butyl 2-(3-bromo-4-pyrrolidin-1-ylphenyl)sulfonylacetate

C16H22BrNO4S — CID 168940244

IUPACtert-butyl 2-(3-bromo-4-pyrrolidin-1-ylphenyl)sulfonylacetate
SMILESCC(C)(C)OC(=O)CS(=O)(=O)c1ccc(N2CCCC2)c(Br)c1
InChIInChI=1S/C16H22BrNO4S/c1-16(2,3)22-15(19)11-23(20,21)12-6-7-14(13(17)10-12)18-8-4-5-9-18/h6-7,10H,4-5,8-9,11H2,1-3H3
InChIKeyACADYRAYCKRORG-UHFFFAOYSA-N
MW404.33 g/mol
LogP3.16
Rot. Bonds4

About tert-butyl 2-(3-bromo-4-pyrrolidin-1-ylphenyl)sulfonylacetate

tert-butyl 2-(3-bromo-4-pyrrolidin-1-ylphenyl)sulfonylacetate (PubChem CID 168940244) has the molecular formula C16H22BrNO4S and a molecular weight of 404.33 g/mol. Its IUPAC name is tert-butyl 2-(3-bromo-4-pyrrolidin-1-ylphenyl)sulfonylacetate.

Molecular Properties

Compound Nametert-butyl 2-(3-bromo-4-pyrrolidin-1-ylphenyl)sulfonylacetate
PubChem CID168940244
Molecular FormulaC16H22BrNO4S
Molecular Weight404.33 g/mol
Exact Mass403.05
IUPAC Nametert-butyl 2-(3-bromo-4-pyrrolidin-1-ylphenyl)sulfonylacetate
SMILESCC(C)(C)OC(=O)CS(=O)(=O)c1ccc(N2CCCC2)c(Br)c1
InChIInChI=1S/C16H22BrNO4S/c1-16(2,3)22-15(19)11-23(20,21)12-6-7-14(13(17)10-12)18-8-4-5-9-18/h6-7,10H,4-5,8-9,11H2,1-3H3
InChIKeyACADYRAYCKRORG-UHFFFAOYSA-N
XLogP3.16
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.33
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(3-bromo-4-pyrrolidin-1-ylphenyl)sulfonylacetate?
The IUPAC name of tert-butyl 2-(3-bromo-4-pyrrolidin-1-ylphenyl)sulfonylacetate (CID 168940244) is tert-butyl 2-(3-bromo-4-pyrrolidin-1-ylphenyl)sulfonylacetate.
What is the SMILES notation for tert-butyl 2-(3-bromo-4-pyrrolidin-1-ylphenyl)sulfonylacetate?
The canonical SMILES for tert-butyl 2-(3-bromo-4-pyrrolidin-1-ylphenyl)sulfonylacetate is CC(C)(C)OC(=O)CS(=O)(=O)c1ccc(N2CCCC2)c(Br)c1.
What is the InChIKey of tert-butyl 2-(3-bromo-4-pyrrolidin-1-ylphenyl)sulfonylacetate?
The InChIKey is ACADYRAYCKRORG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO4S/c1-16(2,3)22-15(19)11-23(20,21)12-6-7-14(13(17)10-12)18-8-4-5-9-18/h6-7,10H,4-5,8-9,11H2,1-3H3.
What are the key properties of tert-butyl 2-(3-bromo-4-pyrrolidin-1-ylphenyl)sulfonylacetate?
tert-butyl 2-(3-bromo-4-pyrrolidin-1-ylphenyl)sulfonylacetate has a molecular weight of 404.33 g/mol, XLogP of 3.16, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(3-bromo-4-pyrrolidin-1-ylphenyl)sulfonylacetate is sourced from PubChem (CID 168940244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).