methyl 1-(5-bromo-3-methyltriazol-4-yl)sulfonylpyrrolidine-3-carboxylate

C9H13BrN4O4S — CID 103354558

IUPACmethyl 1-(5-bromo-3-methyltriazol-4-yl)sulfonylpyrrolidine-3-carboxylate
SMILESCOC(=O)C1CCN(S(=O)(=O)c2c(Br)nnn2C)C1
InChIInChI=1S/C9H13BrN4O4S/c1-13-8(7(10)11-12-13)19(16,17)14-4-3-6(5-14)9(15)18-2/h6H,3-5H2,1-2H3
InChIKeyGZVQBPWSSCTIOX-UHFFFAOYSA-N
MW353.20 g/mol
LogP-0.24
Rot. Bonds3

About methyl 1-(5-bromo-3-methyltriazol-4-yl)sulfonylpyrrolidine-3-carboxylate

methyl 1-(5-bromo-3-methyltriazol-4-yl)sulfonylpyrrolidine-3-carboxylate (PubChem CID 103354558) has the molecular formula C9H13BrN4O4S and a molecular weight of 353.20 g/mol. Its IUPAC name is methyl 1-(5-bromo-3-methyltriazol-4-yl)sulfonylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(5-bromo-3-methyltriazol-4-yl)sulfonylpyrrolidine-3-carboxylate
PubChem CID103354558
Molecular FormulaC9H13BrN4O4S
Molecular Weight353.20 g/mol
Exact Mass351.98
IUPAC Namemethyl 1-(5-bromo-3-methyltriazol-4-yl)sulfonylpyrrolidine-3-carboxylate
SMILESCOC(=O)C1CCN(S(=O)(=O)c2c(Br)nnn2C)C1
InChIInChI=1S/C9H13BrN4O4S/c1-13-8(7(10)11-12-13)19(16,17)14-4-3-6(5-14)9(15)18-2/h6H,3-5H2,1-2H3
InChIKeyGZVQBPWSSCTIOX-UHFFFAOYSA-N
XLogP-0.24
TPSA94.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.20
LogP ≤ 5-0.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

methyl N-[1-(5-bromo-3-methyltriazol-4-yl)sulfonylpyrrolidin-3-yl]carbamate
CID 103354671
ethyl (3S)-1-(5-bromo-3-methyltriazol-4-yl)sulfonylpiperidine-3-carboxylate
CID 106467205
methyl 1-(5-bromo-3-methyltriazol-4-yl)sulfonyl-4-methylpyrrolidine-3-carboxylate
CID 103354633
N-[1-(5-bromo-3-methyltriazol-4-yl)sulfonylpyrrolidin-3-yl]acetamide
CID 106468175
1-(5-bromo-3-methyltriazol-4-yl)sulfonylpiperidine-3-carbothioamide
CID 106466551
methyl 1-cyclopentylsulfonylpyrrolidine-3-carboxylate
CID 115602676
methyl 1-(3-bromophenyl)sulfonylpyrrolidine-3-carboxylate
CID 47305556
N-[1-(5-bromo-3-methyltriazol-4-yl)sulfonylpiperidin-4-ylidene]hydroxylamine
CID 106466705
methyl 1-(2,4,6-trifluorophenyl)sulfonylpyrrolidine-3-carboxylate
CID 78968691
(2R)-1-(5-bromo-3-methyltriazol-4-yl)sulfonylpyrrolidine-2-carboxylic acid
CID 106465832
4-benzyl-1-(5-bromo-3-methyltriazol-4-yl)sulfonylpiperidine
CID 86807998
methyl 1-(3,4-dichlorophenyl)sulfonylpyrrolidine-3-carboxylate
CID 112732213

Frequently Asked Questions

What is the IUPAC name of methyl 1-(5-bromo-3-methyltriazol-4-yl)sulfonylpyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-(5-bromo-3-methyltriazol-4-yl)sulfonylpyrrolidine-3-carboxylate (CID 103354558) is methyl 1-(5-bromo-3-methyltriazol-4-yl)sulfonylpyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-(5-bromo-3-methyltriazol-4-yl)sulfonylpyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-(5-bromo-3-methyltriazol-4-yl)sulfonylpyrrolidine-3-carboxylate is COC(=O)C1CCN(S(=O)(=O)c2c(Br)nnn2C)C1.
What is the InChIKey of methyl 1-(5-bromo-3-methyltriazol-4-yl)sulfonylpyrrolidine-3-carboxylate?
The InChIKey is GZVQBPWSSCTIOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrN4O4S/c1-13-8(7(10)11-12-13)19(16,17)14-4-3-6(5-14)9(15)18-2/h6H,3-5H2,1-2H3.
What are the key properties of methyl 1-(5-bromo-3-methyltriazol-4-yl)sulfonylpyrrolidine-3-carboxylate?
methyl 1-(5-bromo-3-methyltriazol-4-yl)sulfonylpyrrolidine-3-carboxylate has a molecular weight of 353.20 g/mol, XLogP of -0.24, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(5-bromo-3-methyltriazol-4-yl)sulfonylpyrrolidine-3-carboxylate is sourced from PubChem (CID 103354558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).