1-[butyl(methyl)sulfamoyl]-4-methylpyrrolidine-3-carboxylic acid

C11H22N2O4S — CID 63719627

IUPAC1-[butyl(methyl)sulfamoyl]-4-methylpyrrolidine-3-carboxylic acid
SMILESCCCCN(C)S(=O)(=O)N1CC(C)C(C(=O)O)C1
InChIInChI=1S/C11H22N2O4S/c1-4-5-6-12(3)18(16,17)13-7-9(2)10(8-13)11(14)15/h9-10H,4-8H2,1-3H3,(H,14,15)
InChIKeyRXDHSJKDESJGRL-UHFFFAOYSA-N
MW278.37 g/mol
LogP0.62
Rot. Bonds6

About 1-[butyl(methyl)sulfamoyl]-4-methylpyrrolidine-3-carboxylic acid

1-[butyl(methyl)sulfamoyl]-4-methylpyrrolidine-3-carboxylic acid (PubChem CID 63719627) has the molecular formula C11H22N2O4S and a molecular weight of 278.37 g/mol. Its IUPAC name is 1-[butyl(methyl)sulfamoyl]-4-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[butyl(methyl)sulfamoyl]-4-methylpyrrolidine-3-carboxylic acid
PubChem CID63719627
Molecular FormulaC11H22N2O4S
Molecular Weight278.37 g/mol
Exact Mass278.13
IUPAC Name1-[butyl(methyl)sulfamoyl]-4-methylpyrrolidine-3-carboxylic acid
SMILESCCCCN(C)S(=O)(=O)N1CC(C)C(C(=O)O)C1
InChIInChI=1S/C11H22N2O4S/c1-4-5-6-12(3)18(16,17)13-7-9(2)10(8-13)11(14)15/h9-10H,4-8H2,1-3H3,(H,14,15)
InChIKeyRXDHSJKDESJGRL-UHFFFAOYSA-N
XLogP0.62
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.37
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-Methanesulfonylpyrrolidine-3-carboxylic acid
CID 21076148
1-(Fluorosulfonyl)pyrrolidine-3-carboxylic acid
CID 165690980
1-(Diethylsulfamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63709072
1-[Butyl(methyl)sulfamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63709431
4-Methyl-1-(2,2,2-trifluoroethylsulfamoyl)pyrrolidine-3-carboxylic acid
CID 113636803
(3S,4S)-4-methyl-1-(2,2,2-trifluoroethylsulfamoyl)pyrrolidine-3-carboxylic acid
CID 114085518
(3S,4S)-1-(diethylsulfamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 121817121
(3S,4S)-1-pyrrolidin-1-ylsulfonyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 121817132
(3S,4S)-1-[methyl(propan-2-yl)sulfamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 121817164
(3S,4S)-1-[butyl(methyl)sulfamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 121817170
(3S,4S)-1-[cyclopropylmethyl(methyl)sulfamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 121817240
(3S,4S)-1-[(3-methoxy-3-oxopropyl)-methylsulfamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 121817275

Frequently Asked Questions

What is the IUPAC name of 1-[butyl(methyl)sulfamoyl]-4-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[butyl(methyl)sulfamoyl]-4-methylpyrrolidine-3-carboxylic acid (CID 63719627) is 1-[butyl(methyl)sulfamoyl]-4-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[butyl(methyl)sulfamoyl]-4-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[butyl(methyl)sulfamoyl]-4-methylpyrrolidine-3-carboxylic acid is CCCCN(C)S(=O)(=O)N1CC(C)C(C(=O)O)C1.
What is the InChIKey of 1-[butyl(methyl)sulfamoyl]-4-methylpyrrolidine-3-carboxylic acid?
The InChIKey is RXDHSJKDESJGRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O4S/c1-4-5-6-12(3)18(16,17)13-7-9(2)10(8-13)11(14)15/h9-10H,4-8H2,1-3H3,(H,14,15).
What are the key properties of 1-[butyl(methyl)sulfamoyl]-4-methylpyrrolidine-3-carboxylic acid?
1-[butyl(methyl)sulfamoyl]-4-methylpyrrolidine-3-carboxylic acid has a molecular weight of 278.37 g/mol, XLogP of 0.62, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[butyl(methyl)sulfamoyl]-4-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63719627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).