methyl 1-(2-methylsulfonylethylsulfonyl)pyrrolidine-3-carboxylate

C9H17NO6S2 — CID 79033119

IUPACmethyl 1-(2-methylsulfonylethylsulfonyl)pyrrolidine-3-carboxylate
SMILESCOC(=O)C1CCN(S(=O)(=O)CCS(C)(=O)=O)C1
InChIInChI=1S/C9H17NO6S2/c1-16-9(11)8-3-4-10(7-8)18(14,15)6-5-17(2,12)13/h8H,3-7H2,1-2H3
InChIKeyBFXZEXFHTTZAQV-UHFFFAOYSA-N
MW299.37 g/mol
LogP-1.14
Rot. Bonds5

About methyl 1-(2-methylsulfonylethylsulfonyl)pyrrolidine-3-carboxylate

methyl 1-(2-methylsulfonylethylsulfonyl)pyrrolidine-3-carboxylate (PubChem CID 79033119) has the molecular formula C9H17NO6S2 and a molecular weight of 299.37 g/mol. Its IUPAC name is methyl 1-(2-methylsulfonylethylsulfonyl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2-methylsulfonylethylsulfonyl)pyrrolidine-3-carboxylate
PubChem CID79033119
Molecular FormulaC9H17NO6S2
Molecular Weight299.37 g/mol
Exact Mass299.05
IUPAC Namemethyl 1-(2-methylsulfonylethylsulfonyl)pyrrolidine-3-carboxylate
SMILESCOC(=O)C1CCN(S(=O)(=O)CCS(C)(=O)=O)C1
InChIInChI=1S/C9H17NO6S2/c1-16-9(11)8-3-4-10(7-8)18(14,15)6-5-17(2,12)13/h8H,3-7H2,1-2H3
InChIKeyBFXZEXFHTTZAQV-UHFFFAOYSA-N
XLogP-1.14
TPSA97.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 5-1.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl (3S)-1-(3-methylbutylsulfonyl)piperidine-3-carboxylate
CID 79032932
methyl 1-(3-chloropropylsulfonyl)piperidine-3-carboxylate
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methyl 1-cyclopentylsulfonylpyrrolidine-3-carboxylate
CID 115602676
methyl (2R)-1-(2-methylsulfonylethylsulfonyl)piperidine-2-carboxylate
CID 79830884
methyl 1-(2-methylsulfonylethylsulfonyl)piperidine-2-carboxylate
CID 79005471
methyl (3S)-1-(cyanomethylsulfonyl)piperidine-3-carboxylate
CID 115536270
3-(bromomethyl)-1-(2-methylsulfonylethylsulfonyl)pyrrolidine
CID 80674505
ethyl (3S)-1-(4-methoxy-4-oxobutyl)sulfonylpiperidine-3-carboxylate
CID 81308490
methyl (3S)-1-piperidin-1-ylsulfonylpiperidine-3-carboxylate
CID 79033124
methyl 1-piperidin-1-ylsulfonylazepane-3-carboxylate
CID 57416008
1-(1-ethylsulfonylpyrrolidin-3-yl)ethanone
CID 122244984
methyl 1-tert-butylsulfonylpiperidine-4-carboxylate
CID 62492505

Frequently Asked Questions

What is the IUPAC name of methyl 1-(2-methylsulfonylethylsulfonyl)pyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-(2-methylsulfonylethylsulfonyl)pyrrolidine-3-carboxylate (CID 79033119) is methyl 1-(2-methylsulfonylethylsulfonyl)pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-(2-methylsulfonylethylsulfonyl)pyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-(2-methylsulfonylethylsulfonyl)pyrrolidine-3-carboxylate is COC(=O)C1CCN(S(=O)(=O)CCS(C)(=O)=O)C1.
What is the InChIKey of methyl 1-(2-methylsulfonylethylsulfonyl)pyrrolidine-3-carboxylate?
The InChIKey is BFXZEXFHTTZAQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO6S2/c1-16-9(11)8-3-4-10(7-8)18(14,15)6-5-17(2,12)13/h8H,3-7H2,1-2H3.
What are the key properties of methyl 1-(2-methylsulfonylethylsulfonyl)pyrrolidine-3-carboxylate?
methyl 1-(2-methylsulfonylethylsulfonyl)pyrrolidine-3-carboxylate has a molecular weight of 299.37 g/mol, XLogP of -1.14, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2-methylsulfonylethylsulfonyl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 79033119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).