1-methyl-4-methylsulfonylpyrrolidine-2-carboxylic acid

C7H13NO4S — CID 105460316

IUPAC1-methyl-4-methylsulfonylpyrrolidine-2-carboxylic acid
SMILESCN1CC(S(C)(=O)=O)CC1C(=O)O
InChIInChI=1S/C7H13NO4S/c1-8-4-5(13(2,11)12)3-6(8)7(9)10/h5-6H,3-4H2,1-2H3,(H,9,10)
InChIKeyUCAZTLHAEDSBHP-UHFFFAOYSA-N
MW207.25 g/mol
LogP-0.81
Rot. Bonds2

About 1-methyl-4-methylsulfonylpyrrolidine-2-carboxylic acid

1-methyl-4-methylsulfonylpyrrolidine-2-carboxylic acid (PubChem CID 105460316) has the molecular formula C7H13NO4S and a molecular weight of 207.25 g/mol. Its IUPAC name is 1-methyl-4-methylsulfonylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-methyl-4-methylsulfonylpyrrolidine-2-carboxylic acid
PubChem CID105460316
Molecular FormulaC7H13NO4S
Molecular Weight207.25 g/mol
Exact Mass207.06
IUPAC Name1-methyl-4-methylsulfonylpyrrolidine-2-carboxylic acid
SMILESCN1CC(S(C)(=O)=O)CC1C(=O)O
InChIInChI=1S/C7H13NO4S/c1-8-4-5(13(2,11)12)3-6(8)7(9)10/h5-6H,3-4H2,1-2H3,(H,9,10)
InChIKeyUCAZTLHAEDSBHP-UHFFFAOYSA-N
XLogP-0.81
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.25
LogP ≤ 5-0.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethane;(2S,4R)-1-methyl-4-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 90890172
(2R)-1,4-dimethylpyrrolidine-2-carboxylic acid
CID 175489667
(4R)-4-hydroxy-1-methylpyrrolidine-2-carboxylic acid
CID 58820492
(2R,4R)-4-hydroxy-1-methylpyrrolidine-2-carboxylic acid
CID 58493970
(2S,4R)-4-amino-1-methylpyrrolidine-2-carboxylic acid
CID 59097211
(2S,4S)-4-hydroxy-1-methylpyrrolidine-2-carboxylic acid;hydrochloride
CID 118989202
1,4-dimethylpyrrolidine-2-carboxylic acid;ethane
CID 169199201
(2S)-4-acetyloxy-1-methylpyrrolidine-2-carboxylic acid;hydrochloride
CID 67766306
trans-(1R,3R)-3-methylsulfonylcyclopentane-1-carboxylic acid
CID 99962548
4-cyclobutyl-1-methylpyrrolidine-2-carboxylic acid
CID 105440635
(2R,4R)-4-methoxy-1-methylpyrrolidine-2-carboxylic acid;hydrochloride
CID 66986168
(3S,4aS,8aS)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylic acid
CID 5288070

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-methylsulfonylpyrrolidine-2-carboxylic acid?
The IUPAC name of 1-methyl-4-methylsulfonylpyrrolidine-2-carboxylic acid (CID 105460316) is 1-methyl-4-methylsulfonylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-methyl-4-methylsulfonylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-methyl-4-methylsulfonylpyrrolidine-2-carboxylic acid is CN1CC(S(C)(=O)=O)CC1C(=O)O.
What is the InChIKey of 1-methyl-4-methylsulfonylpyrrolidine-2-carboxylic acid?
The InChIKey is UCAZTLHAEDSBHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO4S/c1-8-4-5(13(2,11)12)3-6(8)7(9)10/h5-6H,3-4H2,1-2H3,(H,9,10).
What are the key properties of 1-methyl-4-methylsulfonylpyrrolidine-2-carboxylic acid?
1-methyl-4-methylsulfonylpyrrolidine-2-carboxylic acid has a molecular weight of 207.25 g/mol, XLogP of -0.81, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-methylsulfonylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 105460316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).