2-methyl-4-methylsulfonyloxypyrrolidine-1-carboxylic acid

C7H13NO5S — CID 22393521

IUPAC2-methyl-4-methylsulfonyloxypyrrolidine-1-carboxylic acid
SMILESCC1CC(OS(C)(=O)=O)CN1C(=O)O
InChIInChI=1S/C7H13NO5S/c1-5-3-6(13-14(2,11)12)4-8(5)7(9)10/h5-6H,3-4H2,1-2H3,(H,9,10)
InChIKeyQSFJCZYQNKRPOV-UHFFFAOYSA-N
MW223.25 g/mol
LogP0.10
Rot. Bonds2

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

2-methyl-4-methylsulfonyloxypyrrolidine-1-carboxylic acid (PubChem CID 22393521) has the molecular formula C7H13NO5S and a molecular weight of 223.25 g/mol. Its IUPAC name is 2-methyl-4-methylsulfonyloxypyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name2-methyl-4-methylsulfonyloxypyrrolidine-1-carboxylic acid
PubChem CID22393521
Molecular FormulaC7H13NO5S
Molecular Weight223.25 g/mol
Exact Mass223.05
IUPAC Name2-methyl-4-methylsulfonyloxypyrrolidine-1-carboxylic acid
SMILESCC1CC(OS(C)(=O)=O)CN1C(=O)O
InChIInChI=1S/C7H13NO5S/c1-5-3-6(13-14(2,11)12)4-8(5)7(9)10/h5-6H,3-4H2,1-2H3,(H,9,10)
InChIKeyQSFJCZYQNKRPOV-UHFFFAOYSA-N
XLogP0.10
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.25
LogP ≤ 50.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

2-methyl-5-methylsulfonyloxypiperidine-1-carboxylic acid
CID 90190479
2,6-dimethyl-4-methylsulfonyloxypiperidine-1-carboxylic acid
CID 139535535
(4R)-2-methyl-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-1-carboxylic acid
CID 90779724
(2R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-methylsulfonyloxypyrrolidine-2-carboxylic acid
CID 95381249
(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-methylsulfonyloxypyrrolidine-2-carboxylic acid
CID 54148811
2-methyl-4-methylsulfonyloxycyclopentane-1-carboxylic acid
CID 89440119
(1-benzoyl-6-methylpiperidin-3-yl) methanesulfonate
CID 144697951
4-(3-methylsulfonyloxyazetidin-1-yl)piperidine-1-carboxylic acid
CID 141313976
[(3S,5S)-5-methyl-1-tritylpyrrolidin-3-yl] methanesulfonate
CID 175850042
2-methyl-5-(methylsulfonyloxymethyl)piperidine-1-carboxylic acid
CID 87507429
prop-2-enyl (2S,4R)-2-(hydroxymethyl)-4-methylsulfonyloxypyrrolidine-1-carboxylate
CID 18639172
tert-butyl (2R,4S)-4-methylsulfonyloxy-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate
CID 86629965

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-methylsulfonyloxypyrrolidine-1-carboxylic acid?
The IUPAC name of 2-methyl-4-methylsulfonyloxypyrrolidine-1-carboxylic acid (CID 22393521) is 2-methyl-4-methylsulfonyloxypyrrolidine-1-carboxylic acid.
What is the SMILES notation for 2-methyl-4-methylsulfonyloxypyrrolidine-1-carboxylic acid?
The canonical SMILES for 2-methyl-4-methylsulfonyloxypyrrolidine-1-carboxylic acid is CC1CC(OS(C)(=O)=O)CN1C(=O)O.
What is the InChIKey of 2-methyl-4-methylsulfonyloxypyrrolidine-1-carboxylic acid?
The InChIKey is QSFJCZYQNKRPOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO5S/c1-5-3-6(13-14(2,11)12)4-8(5)7(9)10/h5-6H,3-4H2,1-2H3,(H,9,10).
What are the key properties of 2-methyl-4-methylsulfonyloxypyrrolidine-1-carboxylic acid?
2-methyl-4-methylsulfonyloxypyrrolidine-1-carboxylic acid has a molecular weight of 223.25 g/mol, XLogP of 0.10, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-methylsulfonyloxypyrrolidine-1-carboxylic acid is sourced from PubChem (CID 22393521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).