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

C13H16BrNO4S — CID 119914163

IUPAC(2R)-1-[2-(3-bromophenyl)sulfonylethyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@H]1CCCN1CCS(=O)(=O)c1cccc(Br)c1
InChIInChI=1S/C13H16BrNO4S/c14-10-3-1-4-11(9-10)20(18,19)8-7-15-6-2-5-12(15)13(16)17/h1,3-4,9,12H,2,5-8H2,(H,16,17)/t12-/m1/s1
InChIKeyACEXEJSHVKYKTP-GFCCVEGCSA-N
MW362.25 g/mol
LogP1.77
Rot. Bonds5

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

(2R)-1-[2-(3-bromophenyl)sulfonylethyl]pyrrolidine-2-carboxylic acid (PubChem CID 119914163) has the molecular formula C13H16BrNO4S and a molecular weight of 362.25 g/mol. Its IUPAC name is (2R)-1-[2-(3-bromophenyl)sulfonylethyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-[2-(3-bromophenyl)sulfonylethyl]pyrrolidine-2-carboxylic acid
PubChem CID119914163
Molecular FormulaC13H16BrNO4S
Molecular Weight362.25 g/mol
Exact Mass361.00
IUPAC Name(2R)-1-[2-(3-bromophenyl)sulfonylethyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@H]1CCCN1CCS(=O)(=O)c1cccc(Br)c1
InChIInChI=1S/C13H16BrNO4S/c14-10-3-1-4-11(9-10)20(18,19)8-7-15-6-2-5-12(15)13(16)17/h1,3-4,9,12H,2,5-8H2,(H,16,17)/t12-/m1/s1
InChIKeyACEXEJSHVKYKTP-GFCCVEGCSA-N
XLogP1.77
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.25
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-1-[2-(3-bromophenoxy)ethyl]pyrrolidine-2-carboxylic acid
CID 93049033
1-[2-(3-bromophenoxy)ethyl]azepane-2-carboxylic acid
CID 64561789
1-(2-fluorosulfonylethyl)pyrrolidine-2-carboxylic acid
CID 118561854
[1-(3-bromophenyl)sulfonylpyrrolidin-2-yl]methanol
CID 3809437
2-[2-(3-bromophenyl)sulfonylethyl]-1,3-dioxane
CID 66473772
N-[2-(3-bromophenyl)sulfonylethyl]cyclopropanecarboxamide
CID 138020430
(5S)-2-[2-(benzenesulfonyl)ethyl]-1,3-dioxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,2-a]pyridazine-5-carboxylic acid
CID 101222536
(2R)-1-[2-(N-methylanilino)ethyl]pyrrolidine-2-carboxylic acid
CID 119913957
(2S)-1-[[3-(dimethylsulfamoyl)phenyl]methyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 119910755
4-acetyl-1-(3-bromophenyl)sulfonylpiperazine-2-carboxylic acid
CID 91321253
(2S)-1-(2-sulfanylethyl)pyrrolidine-2-carboxylic acid
CID 45116092
(2S)-1-[5-[(2S)-2-carboxypyrrolidin-1-yl]pentyl]pyrrolidine-2-carboxylic acid
CID 138991676

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[2-(3-bromophenyl)sulfonylethyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2R)-1-[2-(3-bromophenyl)sulfonylethyl]pyrrolidine-2-carboxylic acid (CID 119914163) is (2R)-1-[2-(3-bromophenyl)sulfonylethyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R)-1-[2-(3-bromophenyl)sulfonylethyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R)-1-[2-(3-bromophenyl)sulfonylethyl]pyrrolidine-2-carboxylic acid is O=C(O)[C@H]1CCCN1CCS(=O)(=O)c1cccc(Br)c1.
What is the InChIKey of (2R)-1-[2-(3-bromophenyl)sulfonylethyl]pyrrolidine-2-carboxylic acid?
The InChIKey is ACEXEJSHVKYKTP-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H16BrNO4S/c14-10-3-1-4-11(9-10)20(18,19)8-7-15-6-2-5-12(15)13(16)17/h1,3-4,9,12H,2,5-8H2,(H,16,17)/t12-/m1/s1.
What are the key properties of (2R)-1-[2-(3-bromophenyl)sulfonylethyl]pyrrolidine-2-carboxylic acid?
(2R)-1-[2-(3-bromophenyl)sulfonylethyl]pyrrolidine-2-carboxylic acid has a molecular weight of 362.25 g/mol, XLogP of 1.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[2-(3-bromophenyl)sulfonylethyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 119914163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).