methyl 1-(5-bromo-2-methylthiophen-3-yl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate

C11H14BrNO5S2 — CID 115971433

IUPACmethyl 1-(5-bromo-2-methylthiophen-3-yl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
SMILESCOC(=O)C1CC(O)CN1S(=O)(=O)c1cc(Br)sc1C
InChIInChI=1S/C11H14BrNO5S2/c1-6-9(4-10(12)19-6)20(16,17)13-5-7(14)3-8(13)11(15)18-2/h4,7-8,14H,3,5H2,1-2H3
InChIKeyCFBUNPFMIHWGLJ-UHFFFAOYSA-N
MW384.27 g/mol
LogP1.12
Rot. Bonds3

About methyl 1-(5-bromo-2-methylthiophen-3-yl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate

methyl 1-(5-bromo-2-methylthiophen-3-yl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate (PubChem CID 115971433) has the molecular formula C11H14BrNO5S2 and a molecular weight of 384.27 g/mol. Its IUPAC name is methyl 1-(5-bromo-2-methylthiophen-3-yl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(5-bromo-2-methylthiophen-3-yl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
PubChem CID115971433
Molecular FormulaC11H14BrNO5S2
Molecular Weight384.27 g/mol
Exact Mass382.95
IUPAC Namemethyl 1-(5-bromo-2-methylthiophen-3-yl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
SMILESCOC(=O)C1CC(O)CN1S(=O)(=O)c1cc(Br)sc1C
InChIInChI=1S/C11H14BrNO5S2/c1-6-9(4-10(12)19-6)20(16,17)13-5-7(14)3-8(13)11(15)18-2/h4,7-8,14H,3,5H2,1-2H3
InChIKeyCFBUNPFMIHWGLJ-UHFFFAOYSA-N
XLogP1.12
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.27
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 1-(2-chloro-4-methylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 115971447
methyl 1-(4-chloro-2-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 115576360
methyl (2R)-4-hydroxy-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxylate
CID 54043412
methyl (2R,4R)-4-hydroxy-1-naphthalen-2-ylsulfonylpyrrolidine-2-carboxylate
CID 7987004
1-(2,5-dibromothiophen-3-yl)sulfonyl-4-methoxypyrrolidine-2-carboxylic acid
CID 43361551
methyl 4-hydroxy-1-(2-methylpyrazol-3-yl)sulfonylpyrrolidine-2-carboxylate
CID 113444025
methyl 4-hydroxy-1-propan-2-ylsulfonylpyrrolidine-2-carboxylate
CID 112632626
methyl 4-hydroxy-1-(methylsulfonylmethylsulfonyl)pyrrolidine-2-carboxylate
CID 112632641
methyl 1-(cyclopropylsulfamoyl)-4-hydroxypyrrolidine-2-carboxylate
CID 114811635
methyl 4-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 76663943
(3S)-1-(5-bromo-2-methylthiophen-3-yl)sulfonylpyrrolidine-3-carboxylic acid
CID 124517195
methyl 4-hydroxy-1-(2-phenylethylsulfonyl)pyrrolidine-2-carboxylate
CID 115971421

Frequently Asked Questions

What is the IUPAC name of methyl 1-(5-bromo-2-methylthiophen-3-yl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate?
The IUPAC name of methyl 1-(5-bromo-2-methylthiophen-3-yl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate (CID 115971433) is methyl 1-(5-bromo-2-methylthiophen-3-yl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 1-(5-bromo-2-methylthiophen-3-yl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate?
The canonical SMILES for methyl 1-(5-bromo-2-methylthiophen-3-yl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate is COC(=O)C1CC(O)CN1S(=O)(=O)c1cc(Br)sc1C.
What is the InChIKey of methyl 1-(5-bromo-2-methylthiophen-3-yl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate?
The InChIKey is CFBUNPFMIHWGLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO5S2/c1-6-9(4-10(12)19-6)20(16,17)13-5-7(14)3-8(13)11(15)18-2/h4,7-8,14H,3,5H2,1-2H3.
What are the key properties of methyl 1-(5-bromo-2-methylthiophen-3-yl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate?
methyl 1-(5-bromo-2-methylthiophen-3-yl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate has a molecular weight of 384.27 g/mol, XLogP of 1.12, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(5-bromo-2-methylthiophen-3-yl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate is sourced from PubChem (CID 115971433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).