3-[(1-methylpyrrolidin-3-yl)methylsulfamoyl]propanoic acid

C9H18N2O4S — CID 60855399

IUPAC3-[(1-methylpyrrolidin-3-yl)methylsulfamoyl]propanoic acid
SMILESCN1CCC(CNS(=O)(=O)CCC(=O)O)C1
InChIInChI=1S/C9H18N2O4S/c1-11-4-2-8(7-11)6-10-16(14,15)5-3-9(12)13/h8,10H,2-7H2,1H3,(H,12,13)
InChIKeySKRQGKPAAGUQAF-UHFFFAOYSA-N
MW250.32 g/mol
LogP-0.67
Rot. Bonds6

About 3-[(1-methylpyrrolidin-3-yl)methylsulfamoyl]propanoic acid

3-[(1-methylpyrrolidin-3-yl)methylsulfamoyl]propanoic acid (PubChem CID 60855399) has the molecular formula C9H18N2O4S and a molecular weight of 250.32 g/mol. Its IUPAC name is 3-[(1-methylpyrrolidin-3-yl)methylsulfamoyl]propanoic acid.

Molecular Properties

Compound Name3-[(1-methylpyrrolidin-3-yl)methylsulfamoyl]propanoic acid
PubChem CID60855399
Molecular FormulaC9H18N2O4S
Molecular Weight250.32 g/mol
Exact Mass250.10
IUPAC Name3-[(1-methylpyrrolidin-3-yl)methylsulfamoyl]propanoic acid
SMILESCN1CCC(CNS(=O)(=O)CCC(=O)O)C1
InChIInChI=1S/C9H18N2O4S/c1-11-4-2-8(7-11)6-10-16(14,15)5-3-9(12)13/h8,10H,2-7H2,1H3,(H,12,13)
InChIKeySKRQGKPAAGUQAF-UHFFFAOYSA-N
XLogP-0.67
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 5-0.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(cyclobutylmethylsulfamoyl)propanoic acid
CID 43298604
3-[methyl-[(1-methylpyrrolidin-3-yl)methyl]sulfamoyl]propanoic acid
CID 63275597
3-[3-(methylaminomethyl)pyrrolidin-1-yl]sulfonylpropanoic acid
CID 63264239
3-[2-(4-methylpiperidin-1-yl)ethylsulfamoyl]propanoic acid
CID 61241260
2-(1-methylpyrrolidin-3-yl)acetic acid
CID 19362950
4-[2-(1-methylpyrrolidin-3-yl)ethylamino]-4-oxobutanoic acid
CID 115163740
1-[(1-methylpyrrolidin-3-yl)methylsulfamoyl]piperidine-3-carboxylic acid
CID 60859573
3-[3-(4-methylpiperidin-1-yl)propylsulfamoyl]propanoic acid
CID 43362077
3-[(4-ethylmorpholin-2-yl)methylsulfamoyl]propanoic acid
CID 114399530
2,5-dimethyl-4-[(1-methylpyrrolidin-3-yl)methylsulfamoyl]furan-3-carboxylic acid
CID 60857078
1-chloro-N-[(1-methylpiperidin-3-yl)methyl]methanesulfonamide
CID 63666439
7-[(1-methylpyrrolidin-3-yl)methylcarbamoylamino]heptanoic acid
CID 61206222

Frequently Asked Questions

What is the IUPAC name of 3-[(1-methylpyrrolidin-3-yl)methylsulfamoyl]propanoic acid?
The IUPAC name of 3-[(1-methylpyrrolidin-3-yl)methylsulfamoyl]propanoic acid (CID 60855399) is 3-[(1-methylpyrrolidin-3-yl)methylsulfamoyl]propanoic acid.
What is the SMILES notation for 3-[(1-methylpyrrolidin-3-yl)methylsulfamoyl]propanoic acid?
The canonical SMILES for 3-[(1-methylpyrrolidin-3-yl)methylsulfamoyl]propanoic acid is CN1CCC(CNS(=O)(=O)CCC(=O)O)C1.
What is the InChIKey of 3-[(1-methylpyrrolidin-3-yl)methylsulfamoyl]propanoic acid?
The InChIKey is SKRQGKPAAGUQAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O4S/c1-11-4-2-8(7-11)6-10-16(14,15)5-3-9(12)13/h8,10H,2-7H2,1H3,(H,12,13).
What are the key properties of 3-[(1-methylpyrrolidin-3-yl)methylsulfamoyl]propanoic acid?
3-[(1-methylpyrrolidin-3-yl)methylsulfamoyl]propanoic acid has a molecular weight of 250.32 g/mol, XLogP of -0.67, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-methylpyrrolidin-3-yl)methylsulfamoyl]propanoic acid is sourced from PubChem (CID 60855399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).