3-(2-methylsulfonyloxyethyl)pyrrolidine-1-carboxylic acid

C8H15NO5S — CID 87338989

IUPAC3-(2-methylsulfonyloxyethyl)pyrrolidine-1-carboxylic acid
SMILESCS(=O)(=O)OCCC1CCN(C(=O)O)C1
InChIInChI=1S/C8H15NO5S/c1-15(12,13)14-5-3-7-2-4-9(6-7)8(10)11/h7H,2-6H2,1H3,(H,10,11)
InChIKeyBSIRTMQOZIRNFS-UHFFFAOYSA-N
MW237.28 g/mol
LogP0.35
Rot. Bonds4

About 3-(2-methylsulfonyloxyethyl)pyrrolidine-1-carboxylic acid

3-(2-methylsulfonyloxyethyl)pyrrolidine-1-carboxylic acid (PubChem CID 87338989) has the molecular formula C8H15NO5S and a molecular weight of 237.28 g/mol. Its IUPAC name is 3-(2-methylsulfonyloxyethyl)pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name3-(2-methylsulfonyloxyethyl)pyrrolidine-1-carboxylic acid
PubChem CID87338989
Molecular FormulaC8H15NO5S
Molecular Weight237.28 g/mol
Exact Mass237.07
IUPAC Name3-(2-methylsulfonyloxyethyl)pyrrolidine-1-carboxylic acid
SMILESCS(=O)(=O)OCCC1CCN(C(=O)O)C1
InChIInChI=1S/C8H15NO5S/c1-15(12,13)14-5-3-7-2-4-9(6-7)8(10)11/h7H,2-6H2,1H3,(H,10,11)
InChIKeyBSIRTMQOZIRNFS-UHFFFAOYSA-N
XLogP0.35
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.28
LogP ≤ 50.35
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

tert-butyl 4-(2-methylsulfonyloxyethyl)piperidine-1-carboxylate;methanesulfonyl chloride
CID 175544616
2-(2-methylsulfonyloxyethyl)pyrrolidine-1-carboxylic acid
CID 87391725
(3R)-3-[(dimethylamino)methyl]pyrrolidine-1-carboxylic acid
CID 137462517
2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl methanesulfonate
CID 71500531
3-[2-(diethylamino)ethyl]pyrrolidine-1-carboxylic acid
CID 126573235
3,3-difluoro-4-(methylsulfonyloxymethyl)piperidine-1-carboxylic acid
CID 170430197
(1-prop-2-enoylpyrrolidin-3-yl)methyl methanesulfonate
CID 118494360
3-(aminomethyl)pyrrolidine-1-carboxylic acid
CID 18470958
(3R)-3-(iodomethyl)pyrrolidine-1-carboxylic acid
CID 89158882
(3S)-3-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylic acid
CID 89159066
3-(2-acetyl-3-oxobutyl)pyrrolidine-1-carboxylic acid
CID 172776765
(3S)-3-[2-(3-bromo-2-methylphenoxy)ethyl]pyrrolidine-1-carboxylic acid
CID 170322039

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylsulfonyloxyethyl)pyrrolidine-1-carboxylic acid?
The IUPAC name of 3-(2-methylsulfonyloxyethyl)pyrrolidine-1-carboxylic acid (CID 87338989) is 3-(2-methylsulfonyloxyethyl)pyrrolidine-1-carboxylic acid.
What is the SMILES notation for 3-(2-methylsulfonyloxyethyl)pyrrolidine-1-carboxylic acid?
The canonical SMILES for 3-(2-methylsulfonyloxyethyl)pyrrolidine-1-carboxylic acid is CS(=O)(=O)OCCC1CCN(C(=O)O)C1.
What is the InChIKey of 3-(2-methylsulfonyloxyethyl)pyrrolidine-1-carboxylic acid?
The InChIKey is BSIRTMQOZIRNFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO5S/c1-15(12,13)14-5-3-7-2-4-9(6-7)8(10)11/h7H,2-6H2,1H3,(H,10,11).
What are the key properties of 3-(2-methylsulfonyloxyethyl)pyrrolidine-1-carboxylic acid?
3-(2-methylsulfonyloxyethyl)pyrrolidine-1-carboxylic acid has a molecular weight of 237.28 g/mol, XLogP of 0.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylsulfonyloxyethyl)pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 87338989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).