3-amino-1-[2-(4-bromophenyl)sulfonylethyl]pyrrolidine-3-carboxylic acid

C13H17BrN2O4S — CID 107324716

IUPAC3-amino-1-[2-(4-bromophenyl)sulfonylethyl]pyrrolidine-3-carboxylic acid
SMILESNC1(C(=O)O)CCN(CCS(=O)(=O)c2ccc(Br)cc2)C1
InChIInChI=1S/C13H17BrN2O4S/c14-10-1-3-11(4-2-10)21(19,20)8-7-16-6-5-13(15,9-16)12(17)18/h1-4H,5-9,15H2,(H,17,18)
InChIKeyZXWKUTFTSHYWPS-UHFFFAOYSA-N
MW377.26 g/mol
LogP0.71
Rot. Bonds5

About 3-amino-1-[2-(4-bromophenyl)sulfonylethyl]pyrrolidine-3-carboxylic acid

3-amino-1-[2-(4-bromophenyl)sulfonylethyl]pyrrolidine-3-carboxylic acid (PubChem CID 107324716) has the molecular formula C13H17BrN2O4S and a molecular weight of 377.26 g/mol. Its IUPAC name is 3-amino-1-[2-(4-bromophenyl)sulfonylethyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-amino-1-[2-(4-bromophenyl)sulfonylethyl]pyrrolidine-3-carboxylic acid
PubChem CID107324716
Molecular FormulaC13H17BrN2O4S
Molecular Weight377.26 g/mol
Exact Mass376.01
IUPAC Name3-amino-1-[2-(4-bromophenyl)sulfonylethyl]pyrrolidine-3-carboxylic acid
SMILESNC1(C(=O)O)CCN(CCS(=O)(=O)c2ccc(Br)cc2)C1
InChIInChI=1S/C13H17BrN2O4S/c14-10-1-3-11(4-2-10)21(19,20)8-7-16-6-5-13(15,9-16)12(17)18/h1-4H,5-9,15H2,(H,17,18)
InChIKeyZXWKUTFTSHYWPS-UHFFFAOYSA-N
XLogP0.71
TPSA100.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.26
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[2-(4-bromophenyl)sulfonylethyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-amino-1-[2-(4-bromophenyl)sulfonylethyl]pyrrolidine-3-carboxylic acid (CID 107324716) is 3-amino-1-[2-(4-bromophenyl)sulfonylethyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-amino-1-[2-(4-bromophenyl)sulfonylethyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-amino-1-[2-(4-bromophenyl)sulfonylethyl]pyrrolidine-3-carboxylic acid is NC1(C(=O)O)CCN(CCS(=O)(=O)c2ccc(Br)cc2)C1.
What is the InChIKey of 3-amino-1-[2-(4-bromophenyl)sulfonylethyl]pyrrolidine-3-carboxylic acid?
The InChIKey is ZXWKUTFTSHYWPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O4S/c14-10-1-3-11(4-2-10)21(19,20)8-7-16-6-5-13(15,9-16)12(17)18/h1-4H,5-9,15H2,(H,17,18).
What are the key properties of 3-amino-1-[2-(4-bromophenyl)sulfonylethyl]pyrrolidine-3-carboxylic acid?
3-amino-1-[2-(4-bromophenyl)sulfonylethyl]pyrrolidine-3-carboxylic acid has a molecular weight of 377.26 g/mol, XLogP of 0.71, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[2-(4-bromophenyl)sulfonylethyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 107324716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).