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

C9H16N2O6S — CID 102776352

IUPAC1-(ethoxycarbonylsulfamoyl)-3-methylpyrrolidine-2-carboxylic acid
SMILESCCOC(=O)NS(=O)(=O)N1CCC(C)C1C(=O)O
InChIInChI=1S/C9H16N2O6S/c1-3-17-9(14)10-18(15,16)11-5-4-6(2)7(11)8(12)13/h6-7H,3-5H2,1-2H3,(H,10,14)(H,12,13)
InChIKeyBBUNSIVTQBPLGM-UHFFFAOYSA-N
MW280.30 g/mol
LogP-0.23
Rot. Bonds4

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

1-(ethoxycarbonylsulfamoyl)-3-methylpyrrolidine-2-carboxylic acid (PubChem CID 102776352) has the molecular formula C9H16N2O6S and a molecular weight of 280.30 g/mol. Its IUPAC name is 1-(ethoxycarbonylsulfamoyl)-3-methylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(ethoxycarbonylsulfamoyl)-3-methylpyrrolidine-2-carboxylic acid
PubChem CID102776352
Molecular FormulaC9H16N2O6S
Molecular Weight280.30 g/mol
Exact Mass280.07
IUPAC Name1-(ethoxycarbonylsulfamoyl)-3-methylpyrrolidine-2-carboxylic acid
SMILESCCOC(=O)NS(=O)(=O)N1CCC(C)C1C(=O)O
InChIInChI=1S/C9H16N2O6S/c1-3-17-9(14)10-18(15,16)11-5-4-6(2)7(11)8(12)13/h6-7H,3-5H2,1-2H3,(H,10,14)(H,12,13)
InChIKeyBBUNSIVTQBPLGM-UHFFFAOYSA-N
XLogP-0.23
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.30
LogP ≤ 5-0.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-1-(2-methylbutan-2-ylsulfamoyl)pyrrolidine-2-carboxylic acid
CID 9813914
methyl (2S)-1-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]pyrrolidine-2-carboxylate
CID 15473606
1-(2-Methylbutan-2-ylsulfamoyl)pyrrolidine-2-carboxylic acid
CID 18613582
2-[(2-Ethoxycarbonylpyrrolidin-1-yl)sulfonylamino]-3-methylbutanoic acid
CID 43173171
1-(4-Methoxycarbonylpiperidin-1-yl)sulfonylpyrrolidine-2-carboxylic acid
CID 43362314
Ethyl 1-[(1-hydroxy-2-methylpropan-2-yl)sulfamoyl]pyrrolidine-2-carboxylate
CID 43501865
Ethyl 1-(2-ethylbutanoylsulfamoyl)pyrrolidine-2-carboxylate
CID 53608840
(2S)-2-[(2-ethoxycarbonylpyrrolidin-1-yl)sulfonylamino]-3-methylbutanoic acid
CID 61136358
(2S)-1-(4-methoxycarbonylpiperidin-1-yl)sulfonylpyrrolidine-2-carboxylic acid
CID 61137852
Ethyl 1-[(1-hydroxy-4-methylpentan-2-yl)sulfamoyl]pyrrolidine-2-carboxylate
CID 61247233
2-[(2-Ethoxycarbonylpyrrolidin-1-yl)sulfonylamino]-2-methylpropanoic acid
CID 61263229
Ethyl 1-[3-(hydroxymethyl)pentan-3-ylsulfamoyl]pyrrolidine-2-carboxylate
CID 62519821

Frequently Asked Questions

What is the IUPAC name of 1-(ethoxycarbonylsulfamoyl)-3-methylpyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(ethoxycarbonylsulfamoyl)-3-methylpyrrolidine-2-carboxylic acid (CID 102776352) is 1-(ethoxycarbonylsulfamoyl)-3-methylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(ethoxycarbonylsulfamoyl)-3-methylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(ethoxycarbonylsulfamoyl)-3-methylpyrrolidine-2-carboxylic acid is CCOC(=O)NS(=O)(=O)N1CCC(C)C1C(=O)O.
What is the InChIKey of 1-(ethoxycarbonylsulfamoyl)-3-methylpyrrolidine-2-carboxylic acid?
The InChIKey is BBUNSIVTQBPLGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O6S/c1-3-17-9(14)10-18(15,16)11-5-4-6(2)7(11)8(12)13/h6-7H,3-5H2,1-2H3,(H,10,14)(H,12,13).
What are the key properties of 1-(ethoxycarbonylsulfamoyl)-3-methylpyrrolidine-2-carboxylic acid?
1-(ethoxycarbonylsulfamoyl)-3-methylpyrrolidine-2-carboxylic acid has a molecular weight of 280.30 g/mol, XLogP of -0.23, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(ethoxycarbonylsulfamoyl)-3-methylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 102776352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).