3-methyl-1-(2-methylpropylsulfonyl)pyrrolidine-2-carboxylic acid

C10H19NO4S — CID 104937349

IUPAC3-methyl-1-(2-methylpropylsulfonyl)pyrrolidine-2-carboxylic acid
SMILESCC(C)CS(=O)(=O)N1CCC(C)C1C(=O)O
InChIInChI=1S/C10H19NO4S/c1-7(2)6-16(14,15)11-5-4-8(3)9(11)10(12)13/h7-9H,4-6H2,1-3H3,(H,12,13)
InChIKeyVPUYIEFLEOWHIC-UHFFFAOYSA-N
MW249.33 g/mol
LogP0.77
Rot. Bonds4

About 3-methyl-1-(2-methylpropylsulfonyl)pyrrolidine-2-carboxylic acid

3-methyl-1-(2-methylpropylsulfonyl)pyrrolidine-2-carboxylic acid (PubChem CID 104937349) has the molecular formula C10H19NO4S and a molecular weight of 249.33 g/mol. Its IUPAC name is 3-methyl-1-(2-methylpropylsulfonyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-(2-methylpropylsulfonyl)pyrrolidine-2-carboxylic acid
PubChem CID104937349
Molecular FormulaC10H19NO4S
Molecular Weight249.33 g/mol
Exact Mass249.10
IUPAC Name3-methyl-1-(2-methylpropylsulfonyl)pyrrolidine-2-carboxylic acid
SMILESCC(C)CS(=O)(=O)N1CCC(C)C1C(=O)O
InChIInChI=1S/C10H19NO4S/c1-7(2)6-16(14,15)11-5-4-8(3)9(11)10(12)13/h7-9H,4-6H2,1-3H3,(H,12,13)
InChIKeyVPUYIEFLEOWHIC-UHFFFAOYSA-N
XLogP0.77
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.33
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-1-(methylsulfonylmethylsulfonyl)pyrrolidine-2-carboxylic acid
CID 102776357
2-methyl-1-(2-methylpropylsulfonyl)piperidine-4-carboxylic acid
CID 106742454
1-(2-methoxyethylsulfonyl)-3-methylpyrrolidine-2-carboxylic acid
CID 104937263
1-(cyclopropylmethylsulfonyl)-3-methylpiperidine-2-carboxylic acid
CID 107070042
1-(azepan-1-ylsulfonyl)-3-methylpyrrolidine-2-carboxylic acid
CID 104937258
(2S,4S)-4-hydroxy-1-(2-methylpropylsulfonyl)pyrrolidine-2-carboxylic acid
CID 64714253
3-methyl-1-(4-methylpentan-2-yl)pyrrolidine-2-carboxylic acid
CID 102787242
3-methyl-1-(2,2,2-trifluoroethylsulfamoyl)pyrrolidine-2-carboxylic acid
CID 102776359
1-(ethoxycarbonylsulfamoyl)-3-methylpyrrolidine-2-carboxylic acid
CID 102776352
3-methyl-1-(2-sulfamoylethyl)pyrrolidine-2-carboxylic acid
CID 102784116
3-methyl-1-(2-methylsulfonylpropanoyl)pyrrolidine-2-carboxylic acid
CID 102776307
2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]sulfonylpropanoic acid
CID 102778344

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(2-methylpropylsulfonyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 3-methyl-1-(2-methylpropylsulfonyl)pyrrolidine-2-carboxylic acid (CID 104937349) is 3-methyl-1-(2-methylpropylsulfonyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 3-methyl-1-(2-methylpropylsulfonyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 3-methyl-1-(2-methylpropylsulfonyl)pyrrolidine-2-carboxylic acid is CC(C)CS(=O)(=O)N1CCC(C)C1C(=O)O.
What is the InChIKey of 3-methyl-1-(2-methylpropylsulfonyl)pyrrolidine-2-carboxylic acid?
The InChIKey is VPUYIEFLEOWHIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO4S/c1-7(2)6-16(14,15)11-5-4-8(3)9(11)10(12)13/h7-9H,4-6H2,1-3H3,(H,12,13).
What are the key properties of 3-methyl-1-(2-methylpropylsulfonyl)pyrrolidine-2-carboxylic acid?
3-methyl-1-(2-methylpropylsulfonyl)pyrrolidine-2-carboxylic acid has a molecular weight of 249.33 g/mol, XLogP of 0.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(2-methylpropylsulfonyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 104937349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).