3-(ethoxymethyl)-3-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylic acid

C10H19NO6S — CID 135322765

IUPAC3-(ethoxymethyl)-3-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylic acid
SMILESCCOCC1(COS(C)(=O)=O)CCN(C(=O)O)C1
InChIInChI=1S/C10H19NO6S/c1-3-16-7-10(8-17-18(2,14)15)4-5-11(6-10)9(12)13/h3-8H2,1-2H3,(H,12,13)
InChIKeyYOOJMKLYEGONNC-UHFFFAOYSA-N
MW281.33 g/mol
LogP0.37
Rot. Bonds6

About 3-(ethoxymethyl)-3-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylic acid

3-(ethoxymethyl)-3-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylic acid (PubChem CID 135322765) has the molecular formula C10H19NO6S and a molecular weight of 281.33 g/mol. Its IUPAC name is 3-(ethoxymethyl)-3-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name3-(ethoxymethyl)-3-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylic acid
PubChem CID135322765
Molecular FormulaC10H19NO6S
Molecular Weight281.33 g/mol
Exact Mass281.09
IUPAC Name3-(ethoxymethyl)-3-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylic acid
SMILESCCOCC1(COS(C)(=O)=O)CCN(C(=O)O)C1
InChIInChI=1S/C10H19NO6S/c1-3-16-7-10(8-17-18(2,14)15)4-5-11(6-10)9(12)13/h3-8H2,1-2H3,(H,12,13)
InChIKeyYOOJMKLYEGONNC-UHFFFAOYSA-N
XLogP0.37
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3,3-difluoro-4-(methylsulfonyloxymethyl)piperidine-1-carboxylic acid
CID 170430197
3-methyl-3-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylic acid
CID 130297123
tert-butyl (3S)-3-(ethoxymethyl)-3-[(N-methylanilino)methyl]pyrrolidine-1-carboxylate
CID 135323316
tert-butyl 4-fluoro-4-(methylsulfonyloxymethyl)piperidine-1-carboxylate
CID 22248402
tert-butyl 4-methyl-4-(methylsulfonyloxymethyl)piperidine-1-carboxylate
CID 22248052
4-(cyanomethyl)-4-ethylpiperidine-1-carboxylic acid
CID 66661129
tert-butyl 4,4-bis(2-methylsulfonyloxyethyl)azepane-1-carboxylate
CID 86645839
4-fluoro-4-(trifluoromethylsulfonyloxymethyl)piperidine-1-carboxylic acid
CID 170164780
3-(1-hydroxy-2,2-dimethyl-3-methylsulfonyloxypropyl)-3-(2-phenylethyl)pyrrolidine-1-carboxylic acid
CID 152708594
2,7-diazaspiro[3.4]octane-2,7-dicarboxylic acid
CID 154311933
methyl 2-(3,3-diethylpyrrolidin-1-yl)-2-oxoacetate
CID 112617445
3-amino-4-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylic acid
CID 22646800

Frequently Asked Questions

What is the IUPAC name of 3-(ethoxymethyl)-3-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylic acid?
The IUPAC name of 3-(ethoxymethyl)-3-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylic acid (CID 135322765) is 3-(ethoxymethyl)-3-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylic acid.
What is the SMILES notation for 3-(ethoxymethyl)-3-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylic acid?
The canonical SMILES for 3-(ethoxymethyl)-3-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylic acid is CCOCC1(COS(C)(=O)=O)CCN(C(=O)O)C1.
What is the InChIKey of 3-(ethoxymethyl)-3-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylic acid?
The InChIKey is YOOJMKLYEGONNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO6S/c1-3-16-7-10(8-17-18(2,14)15)4-5-11(6-10)9(12)13/h3-8H2,1-2H3,(H,12,13).
What are the key properties of 3-(ethoxymethyl)-3-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylic acid?
3-(ethoxymethyl)-3-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylic acid has a molecular weight of 281.33 g/mol, XLogP of 0.37, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(ethoxymethyl)-3-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 135322765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).