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

C8H15NO5S — CID 87379330

IUPAC(3R)-3-(1-methylsulfonyloxyethyl)pyrrolidine-1-carboxylic acid
SMILESCC(OS(C)(=O)=O)[C@@H]1CCN(C(=O)O)C1
InChIInChI=1S/C8H15NO5S/c1-6(14-15(2,12)13)7-3-4-9(5-7)8(10)11/h6-7H,3-5H2,1-2H3,(H,10,11)/t6?,7-/m1/s1
InChIKeyCQWDATKRJMNYCO-COBSHVIPSA-N
MW237.28 g/mol
LogP0.35
Rot. Bonds3

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

(3R)-3-(1-methylsulfonyloxyethyl)pyrrolidine-1-carboxylic acid (PubChem CID 87379330) has the molecular formula C8H15NO5S and a molecular weight of 237.28 g/mol. Its IUPAC name is (3R)-3-(1-methylsulfonyloxyethyl)pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-(1-methylsulfonyloxyethyl)pyrrolidine-1-carboxylic acid
PubChem CID87379330
Molecular FormulaC8H15NO5S
Molecular Weight237.28 g/mol
Exact Mass237.07
IUPAC Name(3R)-3-(1-methylsulfonyloxyethyl)pyrrolidine-1-carboxylic acid
SMILESCC(OS(C)(=O)=O)[C@@H]1CCN(C(=O)O)C1
InChIInChI=1S/C8H15NO5S/c1-6(14-15(2,12)13)7-3-4-9(5-7)8(10)11/h6-7H,3-5H2,1-2H3,(H,10,11)/t6?,7-/m1/s1
InChIKeyCQWDATKRJMNYCO-COBSHVIPSA-N
XLogP0.35
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
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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Frequently Asked Questions

What is the IUPAC name of (3R)-3-(1-methylsulfonyloxyethyl)pyrrolidine-1-carboxylic acid?
The IUPAC name of (3R)-3-(1-methylsulfonyloxyethyl)pyrrolidine-1-carboxylic acid (CID 87379330) is (3R)-3-(1-methylsulfonyloxyethyl)pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (3R)-3-(1-methylsulfonyloxyethyl)pyrrolidine-1-carboxylic acid?
The canonical SMILES for (3R)-3-(1-methylsulfonyloxyethyl)pyrrolidine-1-carboxylic acid is CC(OS(C)(=O)=O)[C@@H]1CCN(C(=O)O)C1.
What is the InChIKey of (3R)-3-(1-methylsulfonyloxyethyl)pyrrolidine-1-carboxylic acid?
The InChIKey is CQWDATKRJMNYCO-COBSHVIPSA-N. The full InChI is InChI=1S/C8H15NO5S/c1-6(14-15(2,12)13)7-3-4-9(5-7)8(10)11/h6-7H,3-5H2,1-2H3,(H,10,11)/t6?,7-/m1/s1.
What are the key properties of (3R)-3-(1-methylsulfonyloxyethyl)pyrrolidine-1-carboxylic acid?
(3R)-3-(1-methylsulfonyloxyethyl)pyrrolidine-1-carboxylic acid has a molecular weight of 237.28 g/mol, XLogP of 0.35, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(1-methylsulfonyloxyethyl)pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 87379330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).