methyl 4-hydroxy-1-(methylsulfonylmethylsulfonyl)pyrrolidine-2-carboxylate

C8H15NO7S2 — CID 112632641

IUPACmethyl 4-hydroxy-1-(methylsulfonylmethylsulfonyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CC(O)CN1S(=O)(=O)CS(C)(=O)=O
InChIInChI=1S/C8H15NO7S2/c1-16-8(11)7-3-6(10)4-9(7)18(14,15)5-17(2,12)13/h6-7,10H,3-5H2,1-2H3
InChIKeyXEHUJVOEBRPBOK-UHFFFAOYSA-N
MW301.34 g/mol
LogP-2.07
Rot. Bonds4

About methyl 4-hydroxy-1-(methylsulfonylmethylsulfonyl)pyrrolidine-2-carboxylate

methyl 4-hydroxy-1-(methylsulfonylmethylsulfonyl)pyrrolidine-2-carboxylate (PubChem CID 112632641) has the molecular formula C8H15NO7S2 and a molecular weight of 301.34 g/mol. Its IUPAC name is methyl 4-hydroxy-1-(methylsulfonylmethylsulfonyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-hydroxy-1-(methylsulfonylmethylsulfonyl)pyrrolidine-2-carboxylate
PubChem CID112632641
Molecular FormulaC8H15NO7S2
Molecular Weight301.34 g/mol
Exact Mass301.03
IUPAC Namemethyl 4-hydroxy-1-(methylsulfonylmethylsulfonyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CC(O)CN1S(=O)(=O)CS(C)(=O)=O
InChIInChI=1S/C8H15NO7S2/c1-16-8(11)7-3-6(10)4-9(7)18(14,15)5-17(2,12)13/h6-7,10H,3-5H2,1-2H3
InChIKeyXEHUJVOEBRPBOK-UHFFFAOYSA-N
XLogP-2.07
TPSA118.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 5-2.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 1-butylsulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 112632656
methyl 4-hydroxy-1-(2-phenylethylsulfonyl)pyrrolidine-2-carboxylate
CID 115971421
methyl 4-hydroxy-1-propan-2-ylsulfonylpyrrolidine-2-carboxylate
CID 112632626
methyl 1-(cyclopropylsulfamoyl)-4-hydroxypyrrolidine-2-carboxylate
CID 114811635
methyl 1-propylsulfonylaziridine-2-carboxylate
CID 87284941
methyl 1-(azepan-1-ylsulfonyl)-4-hydroxypyrrolidine-2-carboxylate
CID 115971403
(2S,4S)-4-hydroxy-1-(2-methoxy-2-oxoethyl)sulfonylpyrrolidine-2-carboxylic acid
CID 64712340
methyl (2R)-4-hydroxy-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxylate
CID 54043412
methyl 4-hydroxy-1-(2-methylsulfonylpropanoyl)pyrrolidine-2-carboxylate
CID 113422292
methyl 4-hydroxy-1-(2-methylpyrazol-3-yl)sulfonylpyrrolidine-2-carboxylate
CID 113444025
methyl 4-hydroxy-1-[(E)-2-phenylethenyl]sulfonylpyrrolidine-2-carboxylate
CID 115971436
methyl 1-decyl-4-hydroxypyrrolidine-2-carboxylate
CID 115971596

Frequently Asked Questions

What is the IUPAC name of methyl 4-hydroxy-1-(methylsulfonylmethylsulfonyl)pyrrolidine-2-carboxylate?
The IUPAC name of methyl 4-hydroxy-1-(methylsulfonylmethylsulfonyl)pyrrolidine-2-carboxylate (CID 112632641) is methyl 4-hydroxy-1-(methylsulfonylmethylsulfonyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 4-hydroxy-1-(methylsulfonylmethylsulfonyl)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl 4-hydroxy-1-(methylsulfonylmethylsulfonyl)pyrrolidine-2-carboxylate is COC(=O)C1CC(O)CN1S(=O)(=O)CS(C)(=O)=O.
What is the InChIKey of methyl 4-hydroxy-1-(methylsulfonylmethylsulfonyl)pyrrolidine-2-carboxylate?
The InChIKey is XEHUJVOEBRPBOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO7S2/c1-16-8(11)7-3-6(10)4-9(7)18(14,15)5-17(2,12)13/h6-7,10H,3-5H2,1-2H3.
What are the key properties of methyl 4-hydroxy-1-(methylsulfonylmethylsulfonyl)pyrrolidine-2-carboxylate?
methyl 4-hydroxy-1-(methylsulfonylmethylsulfonyl)pyrrolidine-2-carboxylate has a molecular weight of 301.34 g/mol, XLogP of -2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-hydroxy-1-(methylsulfonylmethylsulfonyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 112632641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).