4-methyl-1-(2-methylsulfonylethylsulfonyl)pyrrolidine-3-carboxylic acid

C9H17NO6S2 — CID 63720154

IUPAC4-methyl-1-(2-methylsulfonylethylsulfonyl)pyrrolidine-3-carboxylic acid
SMILESCC1CN(S(=O)(=O)CCS(C)(=O)=O)CC1C(=O)O
InChIInChI=1S/C9H17NO6S2/c1-7-5-10(6-8(7)9(11)12)18(15,16)4-3-17(2,13)14/h7-8H,3-6H2,1-2H3,(H,11,12)
InChIKeyPGNUKOSFSYTDGW-UHFFFAOYSA-N
MW299.37 g/mol
LogP-0.99
Rot. Bonds5

About 4-methyl-1-(2-methylsulfonylethylsulfonyl)pyrrolidine-3-carboxylic acid

4-methyl-1-(2-methylsulfonylethylsulfonyl)pyrrolidine-3-carboxylic acid (PubChem CID 63720154) has the molecular formula C9H17NO6S2 and a molecular weight of 299.37 g/mol. Its IUPAC name is 4-methyl-1-(2-methylsulfonylethylsulfonyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name4-methyl-1-(2-methylsulfonylethylsulfonyl)pyrrolidine-3-carboxylic acid
PubChem CID63720154
Molecular FormulaC9H17NO6S2
Molecular Weight299.37 g/mol
Exact Mass299.05
IUPAC Name4-methyl-1-(2-methylsulfonylethylsulfonyl)pyrrolidine-3-carboxylic acid
SMILESCC1CN(S(=O)(=O)CCS(C)(=O)=O)CC1C(=O)O
InChIInChI=1S/C9H17NO6S2/c1-7-5-10(6-8(7)9(11)12)18(15,16)4-3-17(2,13)14/h7-8H,3-6H2,1-2H3,(H,11,12)
InChIKeyPGNUKOSFSYTDGW-UHFFFAOYSA-N
XLogP-0.99
TPSA108.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 5-0.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-Methanesulfonylpyrrolidine-3-carboxylic acid
CID 21076148
1-(2-Methylsulfonylethylsulfonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63710525
1-(3-Methylbutylsulfonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63858203
1-(2-Methylpropylsulfonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 64479995
4-Methyl-1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine-3-carboxylic acid
CID 83068329
(3S,4S)-4-methyl-1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine-3-carboxylic acid
CID 114085534
1-(3-Fluoropropylsulfonyl)pyrrolidine-3-carboxylic acid
CID 120082977
1-(3-Fluoropropylsulfonyl)-3-methylpyrrolidine-3-carboxylic acid
CID 120398386
1-(4-Fluorobutylsulfonyl)-3-methylpyrrolidine-3-carboxylic acid
CID 121768463
(3S,4S)-1-(3-methylbutylsulfonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 121816255
(3S,4S)-1-ethylsulfonyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 121817072
(3S,4S)-1-butylsulfonyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 121817094

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-(2-methylsulfonylethylsulfonyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 4-methyl-1-(2-methylsulfonylethylsulfonyl)pyrrolidine-3-carboxylic acid (CID 63720154) is 4-methyl-1-(2-methylsulfonylethylsulfonyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 4-methyl-1-(2-methylsulfonylethylsulfonyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 4-methyl-1-(2-methylsulfonylethylsulfonyl)pyrrolidine-3-carboxylic acid is CC1CN(S(=O)(=O)CCS(C)(=O)=O)CC1C(=O)O.
What is the InChIKey of 4-methyl-1-(2-methylsulfonylethylsulfonyl)pyrrolidine-3-carboxylic acid?
The InChIKey is PGNUKOSFSYTDGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO6S2/c1-7-5-10(6-8(7)9(11)12)18(15,16)4-3-17(2,13)14/h7-8H,3-6H2,1-2H3,(H,11,12).
What are the key properties of 4-methyl-1-(2-methylsulfonylethylsulfonyl)pyrrolidine-3-carboxylic acid?
4-methyl-1-(2-methylsulfonylethylsulfonyl)pyrrolidine-3-carboxylic acid has a molecular weight of 299.37 g/mol, XLogP of -0.99, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-(2-methylsulfonylethylsulfonyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63720154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).