(2R)-1-(5-bromo-3-methyltriazol-4-yl)sulfonylpyrrolidine-2-carboxylic acid

C8H11BrN4O4S — CID 106465832

IUPAC(2R)-1-(5-bromo-3-methyltriazol-4-yl)sulfonylpyrrolidine-2-carboxylic acid
SMILESCn1nnc(Br)c1S(=O)(=O)N1CCC[C@@H]1C(=O)O
InChIInChI=1S/C8H11BrN4O4S/c1-12-7(6(9)10-11-12)18(16,17)13-4-2-3-5(13)8(14)15/h5H,2-4H2,1H3,(H,14,15)/t5-/m1/s1
InChIKeyHKPFGMAJDLUSJK-RXMQYKEDSA-N
MW339.17 g/mol
LogP-0.18
Rot. Bonds3

About (2R)-1-(5-bromo-3-methyltriazol-4-yl)sulfonylpyrrolidine-2-carboxylic acid

(2R)-1-(5-bromo-3-methyltriazol-4-yl)sulfonylpyrrolidine-2-carboxylic acid (PubChem CID 106465832) has the molecular formula C8H11BrN4O4S and a molecular weight of 339.17 g/mol. Its IUPAC name is (2R)-1-(5-bromo-3-methyltriazol-4-yl)sulfonylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-(5-bromo-3-methyltriazol-4-yl)sulfonylpyrrolidine-2-carboxylic acid
PubChem CID106465832
Molecular FormulaC8H11BrN4O4S
Molecular Weight339.17 g/mol
Exact Mass337.97
IUPAC Name(2R)-1-(5-bromo-3-methyltriazol-4-yl)sulfonylpyrrolidine-2-carboxylic acid
SMILESCn1nnc(Br)c1S(=O)(=O)N1CCC[C@@H]1C(=O)O
InChIInChI=1S/C8H11BrN4O4S/c1-12-7(6(9)10-11-12)18(16,17)13-4-2-3-5(13)8(14)15/h5H,2-4H2,1H3,(H,14,15)/t5-/m1/s1
InChIKeyHKPFGMAJDLUSJK-RXMQYKEDSA-N
XLogP-0.18
TPSA105.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.17
LogP ≤ 5-0.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(5-bromo-3-methyltriazol-4-yl)sulfonyl-2-methylpiperidine-4-carboxylic acid
CID 106742367
1-(5-bromo-3-methyltriazol-4-yl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole
CID 106468138
2-(bromomethyl)-1-(5-bromo-3-methyltriazol-4-yl)sulfonylpiperidine
CID 106468408
4-[1-(5-bromo-3-methyltriazol-4-yl)sulfonylpyrrolidin-2-yl]pyridine
CID 106467625
1-(5-bromo-3-methyltriazol-4-yl)sulfonylpiperidine-3-carbothioamide
CID 106466551
ethyl (3S)-1-(5-bromo-3-methyltriazol-4-yl)sulfonylpiperidine-3-carboxylate
CID 106467205
N-[1-(5-bromo-3-methyltriazol-4-yl)sulfonylpyrrolidin-3-yl]acetamide
CID 106468175
methyl 1-(5-bromo-3-methyltriazol-4-yl)sulfonylpyrrolidine-3-carboxylate
CID 103354558
1-(4-bromophenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 2765073
methyl N-[1-(5-bromo-3-methyltriazol-4-yl)sulfonylpyrrolidin-3-yl]carbamate
CID 103354671
(2R)-1-(1H-pyrrol-3-ylsulfonyl)pyrrolidine-2-carboxylic acid
CID 78923122
4-benzyl-1-(5-bromo-3-methyltriazol-4-yl)sulfonylpiperidine
CID 86807998

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(5-bromo-3-methyltriazol-4-yl)sulfonylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2R)-1-(5-bromo-3-methyltriazol-4-yl)sulfonylpyrrolidine-2-carboxylic acid (CID 106465832) is (2R)-1-(5-bromo-3-methyltriazol-4-yl)sulfonylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R)-1-(5-bromo-3-methyltriazol-4-yl)sulfonylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R)-1-(5-bromo-3-methyltriazol-4-yl)sulfonylpyrrolidine-2-carboxylic acid is Cn1nnc(Br)c1S(=O)(=O)N1CCC[C@@H]1C(=O)O.
What is the InChIKey of (2R)-1-(5-bromo-3-methyltriazol-4-yl)sulfonylpyrrolidine-2-carboxylic acid?
The InChIKey is HKPFGMAJDLUSJK-RXMQYKEDSA-N. The full InChI is InChI=1S/C8H11BrN4O4S/c1-12-7(6(9)10-11-12)18(16,17)13-4-2-3-5(13)8(14)15/h5H,2-4H2,1H3,(H,14,15)/t5-/m1/s1.
What are the key properties of (2R)-1-(5-bromo-3-methyltriazol-4-yl)sulfonylpyrrolidine-2-carboxylic acid?
(2R)-1-(5-bromo-3-methyltriazol-4-yl)sulfonylpyrrolidine-2-carboxylic acid has a molecular weight of 339.17 g/mol, XLogP of -0.18, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(5-bromo-3-methyltriazol-4-yl)sulfonylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 106465832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).