(3R)-1-(4-bromo-3-methylphenyl)sulfonylpyrrolidine-3-carboxylic acid

C12H14BrNO4S — CID 129368746

IUPAC(3R)-1-(4-bromo-3-methylphenyl)sulfonylpyrrolidine-3-carboxylic acid
SMILESCc1cc(S(=O)(=O)N2CC[C@@H](C(=O)O)C2)ccc1Br
InChIInChI=1S/C12H14BrNO4S/c1-8-6-10(2-3-11(8)13)19(17,18)14-5-4-9(7-14)12(15)16/h2-3,6,9H,4-5,7H2,1H3,(H,15,16)/t9-/m1/s1
InChIKeyQERDNSIYTOIKNS-SECBINFHSA-N
MW348.22 g/mol
LogP1.85
Rot. Bonds3

About (3R)-1-(4-bromo-3-methylphenyl)sulfonylpyrrolidine-3-carboxylic acid

(3R)-1-(4-bromo-3-methylphenyl)sulfonylpyrrolidine-3-carboxylic acid (PubChem CID 129368746) has the molecular formula C12H14BrNO4S and a molecular weight of 348.22 g/mol. Its IUPAC name is (3R)-1-(4-bromo-3-methylphenyl)sulfonylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-(4-bromo-3-methylphenyl)sulfonylpyrrolidine-3-carboxylic acid
PubChem CID129368746
Molecular FormulaC12H14BrNO4S
Molecular Weight348.22 g/mol
Exact Mass346.98
IUPAC Name(3R)-1-(4-bromo-3-methylphenyl)sulfonylpyrrolidine-3-carboxylic acid
SMILESCc1cc(S(=O)(=O)N2CC[C@@H](C(=O)O)C2)ccc1Br
InChIInChI=1S/C12H14BrNO4S/c1-8-6-10(2-3-11(8)13)19(17,18)14-5-4-9(7-14)12(15)16/h2-3,6,9H,4-5,7H2,1H3,(H,15,16)/t9-/m1/s1
InChIKeyQERDNSIYTOIKNS-SECBINFHSA-N
XLogP1.85
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.22
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-bromo-3-methylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid
CID 63720865
1-(4-bromo-3-methylphenyl)sulfonylpyrrolidine
CID 4885054
1-(5-bromo-2-methylphenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 63031826
1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 63031833
1-(2,5-dibromophenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 63030797
1-[1-(4-bromo-3-methylphenyl)sulfonylpiperidin-4-yl]ethanol
CID 103834649
(3S)-1-(4-fluorophenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 93083334
[4-(4-bromo-3-methylphenyl)sulfonylpiperazin-1-yl]-cyclopentylmethanone
CID 8699978
1-[3-methyl-4-(methylsulfamoyl)phenyl]sulfonylpiperidine-3-carboxylic acid
CID 120660318
(3S)-1-(4-cyano-3-methylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 106831558
1-(2,5-dibromo-4-methylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 81320361
1-(4-methoxy-3-methylphenyl)sulfonylpiperidine-4-carboxylic acid
CID 972845

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(4-bromo-3-methylphenyl)sulfonylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3R)-1-(4-bromo-3-methylphenyl)sulfonylpyrrolidine-3-carboxylic acid (CID 129368746) is (3R)-1-(4-bromo-3-methylphenyl)sulfonylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-(4-bromo-3-methylphenyl)sulfonylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-(4-bromo-3-methylphenyl)sulfonylpyrrolidine-3-carboxylic acid is Cc1cc(S(=O)(=O)N2CC[C@@H](C(=O)O)C2)ccc1Br.
What is the InChIKey of (3R)-1-(4-bromo-3-methylphenyl)sulfonylpyrrolidine-3-carboxylic acid?
The InChIKey is QERDNSIYTOIKNS-SECBINFHSA-N. The full InChI is InChI=1S/C12H14BrNO4S/c1-8-6-10(2-3-11(8)13)19(17,18)14-5-4-9(7-14)12(15)16/h2-3,6,9H,4-5,7H2,1H3,(H,15,16)/t9-/m1/s1.
What are the key properties of (3R)-1-(4-bromo-3-methylphenyl)sulfonylpyrrolidine-3-carboxylic acid?
(3R)-1-(4-bromo-3-methylphenyl)sulfonylpyrrolidine-3-carboxylic acid has a molecular weight of 348.22 g/mol, XLogP of 1.85, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(4-bromo-3-methylphenyl)sulfonylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 129368746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).