1-(2-methoxybutylsulfonyl)-3-methylpyrrolidine-3-carboxylic acid

C11H21NO5S — CID 122103589

IUPAC1-(2-methoxybutylsulfonyl)-3-methylpyrrolidine-3-carboxylic acid
SMILESCCC(CS(=O)(=O)N1CCC(C)(C(=O)O)C1)OC
InChIInChI=1S/C11H21NO5S/c1-4-9(17-3)7-18(15,16)12-6-5-11(2,8-12)10(13)14/h9H,4-8H2,1-3H3,(H,13,14)
InChIKeyHYVOPCITFFAUBZ-UHFFFAOYSA-N
MW279.36 g/mol
LogP0.54
Rot. Bonds6

About 1-(2-methoxybutylsulfonyl)-3-methylpyrrolidine-3-carboxylic acid

1-(2-methoxybutylsulfonyl)-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 122103589) has the molecular formula C11H21NO5S and a molecular weight of 279.36 g/mol. Its IUPAC name is 1-(2-methoxybutylsulfonyl)-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-methoxybutylsulfonyl)-3-methylpyrrolidine-3-carboxylic acid
PubChem CID122103589
Molecular FormulaC11H21NO5S
Molecular Weight279.36 g/mol
Exact Mass279.11
IUPAC Name1-(2-methoxybutylsulfonyl)-3-methylpyrrolidine-3-carboxylic acid
SMILESCCC(CS(=O)(=O)N1CCC(C)(C(=O)O)C1)OC
InChIInChI=1S/C11H21NO5S/c1-4-9(17-3)7-18(15,16)12-6-5-11(2,8-12)10(13)14/h9H,4-8H2,1-3H3,(H,13,14)
InChIKeyHYVOPCITFFAUBZ-UHFFFAOYSA-N
XLogP0.54
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-methoxy-2-methylpropyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid
CID 122071041
1-(methoxycarbonylsulfamoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 114462622
1-(6-methoxy-6-oxohexyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid
CID 122071016
1-(dipropylsulfamoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 63149519
1-(2-methoxyethylsulfonyl)-3-methylpiperidine-3-carboxylic acid
CID 63136135
3-methyl-1-pentan-3-ylpyrrolidine-3-carboxylic acid
CID 65064069
1-butylsulfonyl-4-methylpiperidine-4-carboxylic acid
CID 63123967
1-(2-ethoxy-2-oxoethyl)sulfonyl-4-methylpiperidine-4-carboxylic acid
CID 55177374
1-ethylsulfonyl-3-(methoxymethyl)pyrrolidine-3-carboxylic acid
CID 136548750
1-(cyclopropylmethylsulfonyl)-3-methylpiperidine-3-carboxylic acid
CID 64987808
1-(2-ethylbutyl)-3-methylpyrrolidine-3-carboxylic acid
CID 65064170
1-(1-cyanopropyl)-3-methylpyrrolidine-3-carboxylic acid
CID 63147887

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxybutylsulfonyl)-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(2-methoxybutylsulfonyl)-3-methylpyrrolidine-3-carboxylic acid (CID 122103589) is 1-(2-methoxybutylsulfonyl)-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(2-methoxybutylsulfonyl)-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(2-methoxybutylsulfonyl)-3-methylpyrrolidine-3-carboxylic acid is CCC(CS(=O)(=O)N1CCC(C)(C(=O)O)C1)OC.
What is the InChIKey of 1-(2-methoxybutylsulfonyl)-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is HYVOPCITFFAUBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO5S/c1-4-9(17-3)7-18(15,16)12-6-5-11(2,8-12)10(13)14/h9H,4-8H2,1-3H3,(H,13,14).
What are the key properties of 1-(2-methoxybutylsulfonyl)-3-methylpyrrolidine-3-carboxylic acid?
1-(2-methoxybutylsulfonyl)-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 279.36 g/mol, XLogP of 0.54, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxybutylsulfonyl)-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122103589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).