1-ethylsulfonyl-3-(methoxymethyl)pyrrolidine-3-carboxylic acid

C9H17NO5S — CID 136548750

IUPAC1-ethylsulfonyl-3-(methoxymethyl)pyrrolidine-3-carboxylic acid
SMILESCCS(=O)(=O)N1CCC(COC)(C(=O)O)C1
InChIInChI=1S/C9H17NO5S/c1-3-16(13,14)10-5-4-9(6-10,7-15-2)8(11)12/h3-7H2,1-2H3,(H,11,12)
InChIKeyGYFAQCWSRWTXNZ-UHFFFAOYSA-N
MW251.30 g/mol
LogP-0.24
Rot. Bonds5

About 1-ethylsulfonyl-3-(methoxymethyl)pyrrolidine-3-carboxylic acid

1-ethylsulfonyl-3-(methoxymethyl)pyrrolidine-3-carboxylic acid (PubChem CID 136548750) has the molecular formula C9H17NO5S and a molecular weight of 251.30 g/mol. Its IUPAC name is 1-ethylsulfonyl-3-(methoxymethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-ethylsulfonyl-3-(methoxymethyl)pyrrolidine-3-carboxylic acid
PubChem CID136548750
Molecular FormulaC9H17NO5S
Molecular Weight251.30 g/mol
Exact Mass251.08
IUPAC Name1-ethylsulfonyl-3-(methoxymethyl)pyrrolidine-3-carboxylic acid
SMILESCCS(=O)(=O)N1CCC(COC)(C(=O)O)C1
InChIInChI=1S/C9H17NO5S/c1-3-16(13,14)10-5-4-9(6-10,7-15-2)8(11)12/h3-7H2,1-2H3,(H,11,12)
InChIKeyGYFAQCWSRWTXNZ-UHFFFAOYSA-N
XLogP-0.24
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.30
LogP ≤ 5-0.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-butylsulfonyl-3-ethylpyrrolidine-3-carboxylic acid
CID 63149529
4-ethyl-1-(2-methoxyethylsulfonyl)piperidine-4-carboxylic acid
CID 63125575
3-ethyl-1-(4-methoxy-4-oxobutyl)sulfonylpyrrolidine-3-carboxylic acid
CID 63149366
3-ethyl-1-(2-methoxyethylsulfamoyl)pyrrolidine-3-carboxylic acid
CID 114814580
1-(methylsulfonylmethylsulfonyl)-3-propylpyrrolidine-3-carboxylic acid
CID 82838688
3-ethyl-1-(2-methoxyethylsulfonyl)piperidine-3-carboxylic acid
CID 63136190
3-(methoxymethyl)-1-(2-methylpropanoyl)pyrrolidine-3-carboxylic acid
CID 172548571
(3R)-1-butylsulfonyl-3-(2-methoxyethyl)piperidine-3-carboxylic acid
CID 97112561
1-(2,4-dimethylthiophen-3-yl)sulfonyl-4-(methoxymethyl)piperidine-4-carboxylic acid
CID 155954279
3-ethyl-1-[(4-fluorophenyl)methylsulfonyl]pyrrolidine-3-carboxylic acid
CID 63149488
1-ethylsulfonyl-3-hydroxypiperidine-3-carboxylic acid
CID 130861327
1-(ethoxycarbonylsulfamoyl)-3-propylpyrrolidine-3-carboxylic acid
CID 114462628

Frequently Asked Questions

What is the IUPAC name of 1-ethylsulfonyl-3-(methoxymethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-ethylsulfonyl-3-(methoxymethyl)pyrrolidine-3-carboxylic acid (CID 136548750) is 1-ethylsulfonyl-3-(methoxymethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-ethylsulfonyl-3-(methoxymethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-ethylsulfonyl-3-(methoxymethyl)pyrrolidine-3-carboxylic acid is CCS(=O)(=O)N1CCC(COC)(C(=O)O)C1.
What is the InChIKey of 1-ethylsulfonyl-3-(methoxymethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is GYFAQCWSRWTXNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO5S/c1-3-16(13,14)10-5-4-9(6-10,7-15-2)8(11)12/h3-7H2,1-2H3,(H,11,12).
What are the key properties of 1-ethylsulfonyl-3-(methoxymethyl)pyrrolidine-3-carboxylic acid?
1-ethylsulfonyl-3-(methoxymethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 251.30 g/mol, XLogP of -0.24, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylsulfonyl-3-(methoxymethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 136548750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).