1-(methoxycarbonylsulfamoyl)-4-methylpyrrolidine-3-carboxylic acid

C8H14N2O6S — CID 114462674

IUPAC1-(methoxycarbonylsulfamoyl)-4-methylpyrrolidine-3-carboxylic acid
SMILESCOC(=O)NS(=O)(=O)N1CC(C)C(C(=O)O)C1
InChIInChI=1S/C8H14N2O6S/c1-5-3-10(4-6(5)7(11)12)17(14,15)9-8(13)16-2/h5-6H,3-4H2,1-2H3,(H,9,13)(H,11,12)
InChIKeyUUJMUEKLYCDIHB-UHFFFAOYSA-N
MW266.27 g/mol
LogP-0.76
Rot. Bonds3

About 1-(methoxycarbonylsulfamoyl)-4-methylpyrrolidine-3-carboxylic acid

1-(methoxycarbonylsulfamoyl)-4-methylpyrrolidine-3-carboxylic acid (PubChem CID 114462674) has the molecular formula C8H14N2O6S and a molecular weight of 266.27 g/mol. Its IUPAC name is 1-(methoxycarbonylsulfamoyl)-4-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(methoxycarbonylsulfamoyl)-4-methylpyrrolidine-3-carboxylic acid
PubChem CID114462674
Molecular FormulaC8H14N2O6S
Molecular Weight266.27 g/mol
Exact Mass266.06
IUPAC Name1-(methoxycarbonylsulfamoyl)-4-methylpyrrolidine-3-carboxylic acid
SMILESCOC(=O)NS(=O)(=O)N1CC(C)C(C(=O)O)C1
InChIInChI=1S/C8H14N2O6S/c1-5-3-10(4-6(5)7(11)12)17(14,15)9-8(13)16-2/h5-6H,3-4H2,1-2H3,(H,9,13)(H,11,12)
InChIKeyUUJMUEKLYCDIHB-UHFFFAOYSA-N
XLogP-0.76
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.27
LogP ≤ 5-0.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(methoxycarbonylsulfamoyl)azetidine-3-carboxylic acid
CID 114462717
1-ethylsulfonyl-4-methylpyrrolidine-3-carboxylic acid
CID 63719633
(3S,4S)-1-(3-methoxy-2,2-dimethyl-3-oxopropyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid
CID 122103676
(3S,4S)-4-methyl-1-(3-methylpyrrolidin-1-yl)sulfonylpyrrolidine-3-carboxylic acid
CID 122103899
methyl N-(4-chloropiperidin-1-yl)sulfonylcarbamate
CID 114466190
methyl N-(3-bromopyrrolidin-1-yl)sulfonylcarbamate
CID 114466527
(2R,4R)-4-hydroxy-1-(methoxycarbonylsulfamoyl)pyrrolidine-2-carboxylic acid
CID 104929151
methyl N-(3-bromopiperidin-1-yl)sulfonylcarbamate
CID 114466569
methyl (3S)-1-(methoxycarbonylsulfamoyl)piperidine-3-carboxylate
CID 104929271
methyl N-(3-formylpiperidin-1-yl)sulfonylcarbamate
CID 114467155
(3S,4S)-1-(5-methoxycarbonyl-2,3-dimethylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid
CID 122104065
methyl N-(4-cyanopiperidin-1-yl)sulfonylcarbamate
CID 114463451

Frequently Asked Questions

What is the IUPAC name of 1-(methoxycarbonylsulfamoyl)-4-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(methoxycarbonylsulfamoyl)-4-methylpyrrolidine-3-carboxylic acid (CID 114462674) is 1-(methoxycarbonylsulfamoyl)-4-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(methoxycarbonylsulfamoyl)-4-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(methoxycarbonylsulfamoyl)-4-methylpyrrolidine-3-carboxylic acid is COC(=O)NS(=O)(=O)N1CC(C)C(C(=O)O)C1.
What is the InChIKey of 1-(methoxycarbonylsulfamoyl)-4-methylpyrrolidine-3-carboxylic acid?
The InChIKey is UUJMUEKLYCDIHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O6S/c1-5-3-10(4-6(5)7(11)12)17(14,15)9-8(13)16-2/h5-6H,3-4H2,1-2H3,(H,9,13)(H,11,12).
What are the key properties of 1-(methoxycarbonylsulfamoyl)-4-methylpyrrolidine-3-carboxylic acid?
1-(methoxycarbonylsulfamoyl)-4-methylpyrrolidine-3-carboxylic acid has a molecular weight of 266.27 g/mol, XLogP of -0.76, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(methoxycarbonylsulfamoyl)-4-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 114462674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).