3-[2-(methylaminomethyl)pyrrolidin-1-yl]sulfonylpropanoic acid

C9H18N2O4S — CID 115316475

IUPAC3-[2-(methylaminomethyl)pyrrolidin-1-yl]sulfonylpropanoic acid
SMILESCNCC1CCCN1S(=O)(=O)CCC(=O)O
InChIInChI=1S/C9H18N2O4S/c1-10-7-8-3-2-5-11(8)16(14,15)6-4-9(12)13/h8,10H,2-7H2,1H3,(H,12,13)
InChIKeyAARBWLIUNHIRSG-UHFFFAOYSA-N
MW250.32 g/mol
LogP-0.53
Rot. Bonds6

About 3-[2-(methylaminomethyl)pyrrolidin-1-yl]sulfonylpropanoic acid

3-[2-(methylaminomethyl)pyrrolidin-1-yl]sulfonylpropanoic acid (PubChem CID 115316475) has the molecular formula C9H18N2O4S and a molecular weight of 250.32 g/mol. Its IUPAC name is 3-[2-(methylaminomethyl)pyrrolidin-1-yl]sulfonylpropanoic acid.

Molecular Properties

Compound Name3-[2-(methylaminomethyl)pyrrolidin-1-yl]sulfonylpropanoic acid
PubChem CID115316475
Molecular FormulaC9H18N2O4S
Molecular Weight250.32 g/mol
Exact Mass250.10
IUPAC Name3-[2-(methylaminomethyl)pyrrolidin-1-yl]sulfonylpropanoic acid
SMILESCNCC1CCCN1S(=O)(=O)CCC(=O)O
InChIInChI=1S/C9H18N2O4S/c1-10-7-8-3-2-5-11(8)16(14,15)6-4-9(12)13/h8,10H,2-7H2,1H3,(H,12,13)
InChIKeyAARBWLIUNHIRSG-UHFFFAOYSA-N
XLogP-0.53
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 ≤ 5-0.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbutanoic acid
CID 113285289
N-methyl-1-[1-(2-methylsulfonylethylsulfonyl)pyrrolidin-2-yl]methanamine;hydrochloride
CID 119991282
3-[2-(hydroxymethyl)azepan-1-yl]sulfonylpropanoic acid
CID 116634341
1-[1-(2-cyclopropylethylsulfonyl)piperidin-2-yl]-N-methylmethanamine
CID 112746994
1-[1-(3-methoxypropylsulfonyl)pyrrolidin-2-yl]-N-methylmethanamine;hydrochloride
CID 119991078
4-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfonylbutanoic acid
CID 62886094
3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)propanoic acid
CID 65319025
methyl N-[2-(methylaminomethyl)pyrrolidin-1-yl]sulfonylcarbamate
CID 114465274
3-[3-(methylaminomethyl)pyrrolidin-1-yl]sulfonylpropanoic acid
CID 63264239
1-(1-benzylsulfonylpyrrolidin-2-yl)-N-methylmethanamine;hydrochloride
CID 119991099
2-(1-ethylsulfonylpyrrolidin-2-yl)acetic acid
CID 61372468
N-methyl-1-[1-(2-thiophen-2-ylethylsulfonyl)pyrrolidin-2-yl]methanamine;hydrochloride
CID 120875472

Frequently Asked Questions

What is the IUPAC name of 3-[2-(methylaminomethyl)pyrrolidin-1-yl]sulfonylpropanoic acid?
The IUPAC name of 3-[2-(methylaminomethyl)pyrrolidin-1-yl]sulfonylpropanoic acid (CID 115316475) is 3-[2-(methylaminomethyl)pyrrolidin-1-yl]sulfonylpropanoic acid.
What is the SMILES notation for 3-[2-(methylaminomethyl)pyrrolidin-1-yl]sulfonylpropanoic acid?
The canonical SMILES for 3-[2-(methylaminomethyl)pyrrolidin-1-yl]sulfonylpropanoic acid is CNCC1CCCN1S(=O)(=O)CCC(=O)O.
What is the InChIKey of 3-[2-(methylaminomethyl)pyrrolidin-1-yl]sulfonylpropanoic acid?
The InChIKey is AARBWLIUNHIRSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O4S/c1-10-7-8-3-2-5-11(8)16(14,15)6-4-9(12)13/h8,10H,2-7H2,1H3,(H,12,13).
What are the key properties of 3-[2-(methylaminomethyl)pyrrolidin-1-yl]sulfonylpropanoic acid?
3-[2-(methylaminomethyl)pyrrolidin-1-yl]sulfonylpropanoic acid has a molecular weight of 250.32 g/mol, XLogP of -0.53, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(methylaminomethyl)pyrrolidin-1-yl]sulfonylpropanoic acid is sourced from PubChem (CID 115316475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).