4-[2-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbutanoic acid

C10H20N2O4S — CID 113285289

IUPAC4-[2-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbutanoic acid
SMILESCNCC1CCCN1S(=O)(=O)CCCC(=O)O
InChIInChI=1S/C10H20N2O4S/c1-11-8-9-4-2-6-12(9)17(15,16)7-3-5-10(13)14/h9,11H,2-8H2,1H3,(H,13,14)
InChIKeyYYYUKJFXBPSMKS-UHFFFAOYSA-N
MW264.35 g/mol
LogP-0.14
Rot. Bonds7

About 4-[2-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbutanoic acid

4-[2-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbutanoic acid (PubChem CID 113285289) has the molecular formula C10H20N2O4S and a molecular weight of 264.35 g/mol. Its IUPAC name is 4-[2-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbutanoic acid.

Molecular Properties

Compound Name4-[2-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbutanoic acid
PubChem CID113285289
Molecular FormulaC10H20N2O4S
Molecular Weight264.35 g/mol
Exact Mass264.11
IUPAC Name4-[2-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbutanoic acid
SMILESCNCC1CCCN1S(=O)(=O)CCCC(=O)O
InChIInChI=1S/C10H20N2O4S/c1-11-8-9-4-2-6-12(9)17(15,16)7-3-5-10(13)14/h9,11H,2-8H2,1H3,(H,13,14)
InChIKeyYYYUKJFXBPSMKS-UHFFFAOYSA-N
XLogP-0.14
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 5-0.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-(methylaminomethyl)pyrrolidin-1-yl]sulfonylpropanoic acid
CID 115316475
4-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfonylbutanoic acid
CID 62886094
1-[1-(3-methoxypropylsulfonyl)pyrrolidin-2-yl]-N-methylmethanamine;hydrochloride
CID 119991078
N-methyl-1-[1-(2-methylsulfonylethylsulfonyl)pyrrolidin-2-yl]methanamine;hydrochloride
CID 119991282
4-(2-methylpiperidin-1-yl)sulfonylbutanoic acid
CID 43209512
1-[1-(2-cyclopropylethylsulfonyl)piperidin-2-yl]-N-methylmethanamine
CID 112746994
4-(2-methoxycarbonylpiperidin-1-yl)sulfonylbutanoic acid
CID 54876199
3-[2-(hydroxymethyl)azepan-1-yl]sulfonylpropanoic acid
CID 116634341
methyl N-[2-(methylaminomethyl)pyrrolidin-1-yl]sulfonylcarbamate
CID 114465274
1-(1-benzylsulfonylpyrrolidin-2-yl)-N-methylmethanamine;hydrochloride
CID 119991099
methyl 4-(2-propylpiperidin-1-yl)sulfonylbutanoate
CID 83053832
4-[(1-ethylpyrrolidin-2-yl)methylsulfamoyl]butanoic acid
CID 43209551

Frequently Asked Questions

What is the IUPAC name of 4-[2-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbutanoic acid?
The IUPAC name of 4-[2-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbutanoic acid (CID 113285289) is 4-[2-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbutanoic acid.
What is the SMILES notation for 4-[2-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbutanoic acid?
The canonical SMILES for 4-[2-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbutanoic acid is CNCC1CCCN1S(=O)(=O)CCCC(=O)O.
What is the InChIKey of 4-[2-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbutanoic acid?
The InChIKey is YYYUKJFXBPSMKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2O4S/c1-11-8-9-4-2-6-12(9)17(15,16)7-3-5-10(13)14/h9,11H,2-8H2,1H3,(H,13,14).
What are the key properties of 4-[2-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbutanoic acid?
4-[2-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbutanoic acid has a molecular weight of 264.35 g/mol, XLogP of -0.14, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbutanoic acid is sourced from PubChem (CID 113285289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).