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

C11H22N2O4S — CID 62886094

IUPAC4-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfonylbutanoic acid
SMILESCN(C)CC1CCCN1S(=O)(=O)CCCC(=O)O
InChIInChI=1S/C11H22N2O4S/c1-12(2)9-10-5-3-7-13(10)18(16,17)8-4-6-11(14)15/h10H,3-9H2,1-2H3,(H,14,15)
InChIKeyVKUWEATZYHHRFI-UHFFFAOYSA-N
MW278.37 g/mol
LogP0.21
Rot. Bonds7

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

4-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfonylbutanoic acid (PubChem CID 62886094) has the molecular formula C11H22N2O4S and a molecular weight of 278.37 g/mol. Its IUPAC name is 4-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfonylbutanoic acid.

Molecular Properties

Compound Name4-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfonylbutanoic acid
PubChem CID62886094
Molecular FormulaC11H22N2O4S
Molecular Weight278.37 g/mol
Exact Mass278.13
IUPAC Name4-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfonylbutanoic acid
SMILESCN(C)CC1CCCN1S(=O)(=O)CCCC(=O)O
InChIInChI=1S/C11H22N2O4S/c1-12(2)9-10-5-3-7-13(10)18(16,17)8-4-6-11(14)15/h10H,3-9H2,1-2H3,(H,14,15)
InChIKeyVKUWEATZYHHRFI-UHFFFAOYSA-N
XLogP0.21
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.37
LogP ≤ 50.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-(3-chloropropylsulfonyl)pyrrolidin-2-yl]-N,N-dimethylmethanamine
CID 62889427
4-[2-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbutanoic acid
CID 113285289
4-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]sulfonylbutanoic acid
CID 66054216
4-(2-methylpiperidin-1-yl)sulfonylbutanoic acid
CID 43209512
3-[2-(methylaminomethyl)pyrrolidin-1-yl]sulfonylpropanoic acid
CID 115316475
N,N-dimethyl-1-[1-(2-piperazin-1-ylethylsulfonyl)pyrrolidin-2-yl]methanamine
CID 62887804
4-(2-methoxycarbonylpiperidin-1-yl)sulfonylbutanoic acid
CID 54876199
3-[2-(hydroxymethyl)azepan-1-yl]sulfonylpropanoic acid
CID 116634341
2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-2-oxoacetic acid
CID 62888059
4-(3-ethylmorpholin-4-yl)sulfonylbutanoic acid
CID 43612984
2-(1-ethylsulfonylpyrrolidin-2-yl)acetic acid
CID 61372468
[1-(3-chloropropylsulfonyl)pyrrolidin-2-yl]methanol
CID 61409661

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfonylbutanoic acid?
The IUPAC name of 4-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfonylbutanoic acid (CID 62886094) is 4-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfonylbutanoic acid.
What is the SMILES notation for 4-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfonylbutanoic acid?
The canonical SMILES for 4-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfonylbutanoic acid is CN(C)CC1CCCN1S(=O)(=O)CCCC(=O)O.
What is the InChIKey of 4-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfonylbutanoic acid?
The InChIKey is VKUWEATZYHHRFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O4S/c1-12(2)9-10-5-3-7-13(10)18(16,17)8-4-6-11(14)15/h10H,3-9H2,1-2H3,(H,14,15).
What are the key properties of 4-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfonylbutanoic acid?
4-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfonylbutanoic acid has a molecular weight of 278.37 g/mol, XLogP of 0.21, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfonylbutanoic acid is sourced from PubChem (CID 62886094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).