1-[butyl(methyl)sulfamoyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid

C13H26N2O4S — CID 106982897

IUPAC1-[butyl(methyl)sulfamoyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid
SMILESCCCCN(C)S(=O)(=O)N1CCC(C(=O)O)(C(C)C)C1
InChIInChI=1S/C13H26N2O4S/c1-5-6-8-14(4)20(18,19)15-9-7-13(10-15,11(2)3)12(16)17/h11H,5-10H2,1-4H3,(H,16,17)
InChIKeyOKKAFFRYGBXLJE-UHFFFAOYSA-N
MW306.43 g/mol
LogP1.40
Rot. Bonds7

About 1-[butyl(methyl)sulfamoyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid

1-[butyl(methyl)sulfamoyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid (PubChem CID 106982897) has the molecular formula C13H26N2O4S and a molecular weight of 306.43 g/mol. Its IUPAC name is 1-[butyl(methyl)sulfamoyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[butyl(methyl)sulfamoyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid
PubChem CID106982897
Molecular FormulaC13H26N2O4S
Molecular Weight306.43 g/mol
Exact Mass306.16
IUPAC Name1-[butyl(methyl)sulfamoyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid
SMILESCCCCN(C)S(=O)(=O)N1CCC(C(=O)O)(C(C)C)C1
InChIInChI=1S/C13H26N2O4S/c1-5-6-8-14(4)20(18,19)15-9-7-13(10-15,11(2)3)12(16)17/h11H,5-10H2,1-4H3,(H,16,17)
InChIKeyOKKAFFRYGBXLJE-UHFFFAOYSA-N
XLogP1.40
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-propan-2-yl-1-(2,2,2-trifluoroethylsulfamoyl)pyrrolidine-3-carboxylic acid
CID 106982852
2-[4-[butyl(methyl)sulfamoyl]piperazin-1-yl]acetic acid
CID 43521616
1-hexyl-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106984296
3-propan-2-yl-1-(2-propan-2-yloxyethylsulfonyl)pyrrolidine-3-carboxylic acid
CID 106982928
1-ethyl-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106984242
1-(2-ethylsulfonylethyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106984255
1-[cyclopentyl(ethyl)carbamoyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106983703
N-butyl-4a-hydroxy-N-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-sulfonamide
CID 81103069
1-[3-hydroxypropyl(propan-2-yl)carbamoyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106983805
1-(4-methylphenyl)sulfonyl-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106982909
1-(dipropylsulfamoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 63149519
1-(2-methylsulfonylethyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106984208

Frequently Asked Questions

What is the IUPAC name of 1-[butyl(methyl)sulfamoyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[butyl(methyl)sulfamoyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid (CID 106982897) is 1-[butyl(methyl)sulfamoyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[butyl(methyl)sulfamoyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[butyl(methyl)sulfamoyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid is CCCCN(C)S(=O)(=O)N1CCC(C(=O)O)(C(C)C)C1.
What is the InChIKey of 1-[butyl(methyl)sulfamoyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid?
The InChIKey is OKKAFFRYGBXLJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O4S/c1-5-6-8-14(4)20(18,19)15-9-7-13(10-15,11(2)3)12(16)17/h11H,5-10H2,1-4H3,(H,16,17).
What are the key properties of 1-[butyl(methyl)sulfamoyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid?
1-[butyl(methyl)sulfamoyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid has a molecular weight of 306.43 g/mol, XLogP of 1.40, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[butyl(methyl)sulfamoyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 106982897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).