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

C8H15NO5S — CID 87338986

IUPAC(3R)-3-(2-methylsulfonyloxyethyl)pyrrolidine-1-carboxylic acid
SMILESCS(=O)(=O)OCC[C@H]1CCN(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)/t7-/m1/s1
InChIKeyBSIRTMQOZIRNFS-SSDOTTSWSA-N
MW237.28 g/mol
LogP0.35
Rot. Bonds4

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

(3R)-3-(2-methylsulfonyloxyethyl)pyrrolidine-1-carboxylic acid (PubChem CID 87338986) has the molecular formula C8H15NO5S and a molecular weight of 237.28 g/mol. Its IUPAC name is (3R)-3-(2-methylsulfonyloxyethyl)pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-(2-methylsulfonyloxyethyl)pyrrolidine-1-carboxylic acid
PubChem CID87338986
Molecular FormulaC8H15NO5S
Molecular Weight237.28 g/mol
Exact Mass237.07
IUPAC Name(3R)-3-(2-methylsulfonyloxyethyl)pyrrolidine-1-carboxylic acid
SMILESCS(=O)(=O)OCC[C@H]1CCN(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)/t7-/m1/s1
InChIKeyBSIRTMQOZIRNFS-SSDOTTSWSA-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

3-Fluoro-3-(1-methylsulfonyloxyethyl)pyrrolidine-1-carboxylic acid
CID 21979132
(3S)-3-(2-fluoro-2-methylsulfonyloxyethyl)pyrrolidine-1-carboxylic acid
CID 87166255
(3S)-3-(2-fluoro-1-methylsulfonyloxyethyl)pyrrolidine-1-carboxylic acid
CID 87569705
3-(Methylsulfonyloxymethyl)pyrrolidine-1-carboxylic acid
CID 21902073
4-(Methylsulfonyloxymethyl)piperidine-1-carboxylic acid
CID 22049958
(S)-tert-butyl 3-(2-((methylsulfonyl)oxy)ethyl)pyrrolidine-1-carboxylate
CID 57850278
(R)-tert-butyl 3-(2-((methylsulfonyl)oxy)ethyl)pyrrolidine-1-carboxylate
CID 57850406
tert-Butyl 3-(2-((methylsulfonyl)oxy)ethyl)pyrrolidine-1-carboxylate
CID 71630115
2-Tert-butyl-3-(2-methylsulfonyloxyethyl)pyrrolidine-1-carboxylic acid
CID 87094456
(2R)-2-tert-butyl-3-(2-methylsulfonyloxyethyl)pyrrolidine-1-carboxylic acid
CID 87094457
4-(2-Methylsulfonyloxyethyl)piperidine-1-carboxylic acid
CID 87110745
3-(2-Methylsulfonyloxyethyl)pyrrolidine-1-carboxylic acid
CID 87338989

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(2-methylsulfonyloxyethyl)pyrrolidine-1-carboxylic acid?
The IUPAC name of (3R)-3-(2-methylsulfonyloxyethyl)pyrrolidine-1-carboxylic acid (CID 87338986) is (3R)-3-(2-methylsulfonyloxyethyl)pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (3R)-3-(2-methylsulfonyloxyethyl)pyrrolidine-1-carboxylic acid?
The canonical SMILES for (3R)-3-(2-methylsulfonyloxyethyl)pyrrolidine-1-carboxylic acid is CS(=O)(=O)OCC[C@H]1CCN(C(=O)O)C1.
What is the InChIKey of (3R)-3-(2-methylsulfonyloxyethyl)pyrrolidine-1-carboxylic acid?
The InChIKey is BSIRTMQOZIRNFS-SSDOTTSWSA-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)/t7-/m1/s1.
What are the key properties of (3R)-3-(2-methylsulfonyloxyethyl)pyrrolidine-1-carboxylic acid?
(3R)-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 (3R)-3-(2-methylsulfonyloxyethyl)pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 87338986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).