3-[3-(methylaminomethyl)pyrrolidin-1-yl]sulfonylpropanoic acid

C9H18N2O4S — CID 63264239

IUPAC3-[3-(methylaminomethyl)pyrrolidin-1-yl]sulfonylpropanoic acid
SMILESCNCC1CCN(S(=O)(=O)CCC(=O)O)C1
InChIInChI=1S/C9H18N2O4S/c1-10-6-8-2-4-11(7-8)16(14,15)5-3-9(12)13/h8,10H,2-7H2,1H3,(H,12,13)
InChIKeyUCGKXUZJRACFMK-UHFFFAOYSA-N
MW250.32 g/mol
LogP-0.67
Rot. Bonds6

About 3-[3-(methylaminomethyl)pyrrolidin-1-yl]sulfonylpropanoic acid

3-[3-(methylaminomethyl)pyrrolidin-1-yl]sulfonylpropanoic acid (PubChem CID 63264239) has the molecular formula C9H18N2O4S and a molecular weight of 250.32 g/mol. Its IUPAC name is 3-[3-(methylaminomethyl)pyrrolidin-1-yl]sulfonylpropanoic acid.

Molecular Properties

Compound Name3-[3-(methylaminomethyl)pyrrolidin-1-yl]sulfonylpropanoic acid
PubChem CID63264239
Molecular FormulaC9H18N2O4S
Molecular Weight250.32 g/mol
Exact Mass250.10
IUPAC Name3-[3-(methylaminomethyl)pyrrolidin-1-yl]sulfonylpropanoic acid
SMILESCNCC1CCN(S(=O)(=O)CCC(=O)O)C1
InChIInChI=1S/C9H18N2O4S/c1-10-6-8-2-4-11(7-8)16(14,15)5-3-9(12)13/h8,10H,2-7H2,1H3,(H,12,13)
InChIKeyUCGKXUZJRACFMK-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

methyl 3-[3-(methylaminomethyl)pyrrolidin-1-yl]sulfonylpropanoate
CID 55168861
N-methyl-1-(1-propylsulfonylpyrrolidin-3-yl)methanamine;hydrochloride
CID 119977837
1-(1-butylsulfonylpyrrolidin-3-yl)-N-methylmethanamine
CID 63264016
3-[3-(methoxymethyl)piperidin-1-yl]sulfonylpropanoic acid
CID 106586181
N-methyl-1-[1-(trifluoromethylsulfonyl)pyrrolidin-3-yl]methanamine
CID 63263924
3-[2-(methylaminomethyl)pyrrolidin-1-yl]sulfonylpropanoic acid
CID 115316475
4-[3-[(propan-2-ylamino)methyl]piperidin-1-yl]sulfonylbutanoic acid
CID 63241611
4-[4-(ethylaminomethyl)piperidin-1-yl]sulfonylbutanoic acid
CID 80552508
1-(1-butylsulfonylpiperidin-3-yl)-N-methylmethanamine;hydrochloride
CID 119960991
N-methyl-1-(1-pyrrolidin-1-ylsulfonylpyrrolidin-3-yl)methanamine;hydrochloride
CID 119977537
1-[1-(2-methoxyethylsulfonyl)piperidin-4-yl]-N-methylmethanamine
CID 63248936
3-[(3S)-3-hydroxypiperidin-1-yl]sulfonylpropanoic acid
CID 93086343

Frequently Asked Questions

What is the IUPAC name of 3-[3-(methylaminomethyl)pyrrolidin-1-yl]sulfonylpropanoic acid?
The IUPAC name of 3-[3-(methylaminomethyl)pyrrolidin-1-yl]sulfonylpropanoic acid (CID 63264239) is 3-[3-(methylaminomethyl)pyrrolidin-1-yl]sulfonylpropanoic acid.
What is the SMILES notation for 3-[3-(methylaminomethyl)pyrrolidin-1-yl]sulfonylpropanoic acid?
The canonical SMILES for 3-[3-(methylaminomethyl)pyrrolidin-1-yl]sulfonylpropanoic acid is CNCC1CCN(S(=O)(=O)CCC(=O)O)C1.
What is the InChIKey of 3-[3-(methylaminomethyl)pyrrolidin-1-yl]sulfonylpropanoic acid?
The InChIKey is UCGKXUZJRACFMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O4S/c1-10-6-8-2-4-11(7-8)16(14,15)5-3-9(12)13/h8,10H,2-7H2,1H3,(H,12,13).
What are the key properties of 3-[3-(methylaminomethyl)pyrrolidin-1-yl]sulfonylpropanoic acid?
3-[3-(methylaminomethyl)pyrrolidin-1-yl]sulfonylpropanoic 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-[3-(methylaminomethyl)pyrrolidin-1-yl]sulfonylpropanoic acid is sourced from PubChem (CID 63264239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).