3-methyl-1-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrrolidine-3-carboxylic acid

C13H24N2O4S — CID 79613133

IUPAC3-methyl-1-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(CC2CCCN(S(C)(=O)=O)C2)C1
InChIInChI=1S/C13H24N2O4S/c1-13(12(16)17)5-7-14(10-13)8-11-4-3-6-15(9-11)20(2,18)19/h11H,3-10H2,1-2H3,(H,16,17)
InChIKeyACXVGFRDCGJQAE-UHFFFAOYSA-N
MW304.41 g/mol
LogP0.45
Rot. Bonds4

About 3-methyl-1-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrrolidine-3-carboxylic acid

3-methyl-1-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrrolidine-3-carboxylic acid (PubChem CID 79613133) has the molecular formula C13H24N2O4S and a molecular weight of 304.41 g/mol. Its IUPAC name is 3-methyl-1-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrrolidine-3-carboxylic acid
PubChem CID79613133
Molecular FormulaC13H24N2O4S
Molecular Weight304.41 g/mol
Exact Mass304.15
IUPAC Name3-methyl-1-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(CC2CCCN(S(C)(=O)=O)C2)C1
InChIInChI=1S/C13H24N2O4S/c1-13(12(16)17)5-7-14(10-13)8-11-4-3-6-15(9-11)20(2,18)19/h11H,3-10H2,1-2H3,(H,16,17)
InChIKeyACXVGFRDCGJQAE-UHFFFAOYSA-N
XLogP0.45
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.41
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-ethyl-1-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrrolidine-3-carboxylic acid
CID 79610477
1-[(1-methylsulfonylpiperidin-3-yl)methyl]piperidine-3-carboxylic acid
CID 79612897
[1-[(1-methylsulfonylpiperidin-3-yl)methyl]azetidin-3-yl]methanol
CID 79622641
(3S)-1-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrrolidin-3-ol
CID 113249309
1-[(1-methylsulfonylpiperidin-3-yl)methyl]piperidin-4-amine
CID 79605027
[6,6-dimethyl-4-[(1-methylsulfonylpiperidin-3-yl)methyl]morpholin-2-yl]methanol
CID 114779947
1-[(1-methylsulfonylpiperidin-3-yl)methyl]piperidin-4-amine;hydrochloride
CID 119908997
(3S)-3-[[4-[(3,3-dimethylpyrrolidin-1-yl)methyl]triazol-1-yl]methyl]-1-methylsulfonylpiperidine
CID 30877153
1-(2-cycloheptylethyl)-3-methylpyrrolidine-3-carboxylic acid
CID 122046270
3-[[4-(1-chloroethyl)piperidin-1-yl]methyl]-1-methylsulfonylpiperidine
CID 106838056
1-(4,4-dimethylcyclohexyl)-2-(1-methylsulfonylpiperidin-3-yl)ethanone
CID 79609547
1-(cyclopropylmethyl)-4-methylpiperidine-4-carboxylic acid
CID 63124521

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-methyl-1-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrrolidine-3-carboxylic acid (CID 79613133) is 3-methyl-1-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-methyl-1-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-methyl-1-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrrolidine-3-carboxylic acid is CC1(C(=O)O)CCN(CC2CCCN(S(C)(=O)=O)C2)C1.
What is the InChIKey of 3-methyl-1-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrrolidine-3-carboxylic acid?
The InChIKey is ACXVGFRDCGJQAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O4S/c1-13(12(16)17)5-7-14(10-13)8-11-4-3-6-15(9-11)20(2,18)19/h11H,3-10H2,1-2H3,(H,16,17).
What are the key properties of 3-methyl-1-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrrolidine-3-carboxylic acid?
3-methyl-1-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 304.41 g/mol, XLogP of 0.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 79613133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).