2-methyl-1-(1-methylsulfonylpiperidine-4-carbonyl)pyrrolidine-3-carboxylic acid

C13H22N2O5S — CID 79372270

IUPAC2-methyl-1-(1-methylsulfonylpiperidine-4-carbonyl)pyrrolidine-3-carboxylic acid
SMILESCC1C(C(=O)O)CCN1C(=O)C1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C13H22N2O5S/c1-9-11(13(17)18)5-8-15(9)12(16)10-3-6-14(7-4-10)21(2,19)20/h9-11H,3-8H2,1-2H3,(H,17,18)
InChIKeyVATYNEYAGDHXPJ-UHFFFAOYSA-N
MW318.40 g/mol
LogP-0.02
Rot. Bonds3

About 2-methyl-1-(1-methylsulfonylpiperidine-4-carbonyl)pyrrolidine-3-carboxylic acid

2-methyl-1-(1-methylsulfonylpiperidine-4-carbonyl)pyrrolidine-3-carboxylic acid (PubChem CID 79372270) has the molecular formula C13H22N2O5S and a molecular weight of 318.40 g/mol. Its IUPAC name is 2-methyl-1-(1-methylsulfonylpiperidine-4-carbonyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name2-methyl-1-(1-methylsulfonylpiperidine-4-carbonyl)pyrrolidine-3-carboxylic acid
PubChem CID79372270
Molecular FormulaC13H22N2O5S
Molecular Weight318.40 g/mol
Exact Mass318.12
IUPAC Name2-methyl-1-(1-methylsulfonylpiperidine-4-carbonyl)pyrrolidine-3-carboxylic acid
SMILESCC1C(C(=O)O)CCN1C(=O)C1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C13H22N2O5S/c1-9-11(13(17)18)5-8-15(9)12(16)10-3-6-14(7-4-10)21(2,19)20/h9-11H,3-8H2,1-2H3,(H,17,18)
InChIKeyVATYNEYAGDHXPJ-UHFFFAOYSA-N
XLogP-0.02
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 5-0.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-1-(1-methylsulfonylpiperidine-2-carbonyl)pyrrolidine-3-carboxylic acid
CID 79372265
(2-methylpyrrolidin-1-yl)-(1-methylsulfonylpiperidin-4-yl)methanone
CID 110728182
1-(azetidine-3-carbonyl)-2-methylpyrrolidine-3-carboxylic acid
CID 79371917
(2R,3S)-2-methylpyrrolidine-1,3-dicarboxylic acid
CID 137367540
[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone
CID 66261063
1-(1-methylsulfonylpiperidine-4-carbonyl)piperidine-3-carboxylic acid
CID 43171029
3-methyl-4-(1-methylsulfonylpiperidine-4-carbonyl)piperazine-2,6-dione
CID 66060961
cyclobutyl-[4-(1-methylsulfonylpiperidine-4-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110799325
[2-(2-hydroxyethyl)piperidin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone
CID 60741388
[2-(2,2-dimethylpropyl)pyrrolidin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone
CID 49048664
2-(4-methylsulfonylpiperazine-1-carbonyl)cyclohexane-1-carboxylic acid
CID 60953415
2,2-dimethyl-1-(1-methylsulfonylpiperidin-4-yl)propan-1-one
CID 118217451

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(1-methylsulfonylpiperidine-4-carbonyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 2-methyl-1-(1-methylsulfonylpiperidine-4-carbonyl)pyrrolidine-3-carboxylic acid (CID 79372270) is 2-methyl-1-(1-methylsulfonylpiperidine-4-carbonyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 2-methyl-1-(1-methylsulfonylpiperidine-4-carbonyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 2-methyl-1-(1-methylsulfonylpiperidine-4-carbonyl)pyrrolidine-3-carboxylic acid is CC1C(C(=O)O)CCN1C(=O)C1CCN(S(C)(=O)=O)CC1.
What is the InChIKey of 2-methyl-1-(1-methylsulfonylpiperidine-4-carbonyl)pyrrolidine-3-carboxylic acid?
The InChIKey is VATYNEYAGDHXPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O5S/c1-9-11(13(17)18)5-8-15(9)12(16)10-3-6-14(7-4-10)21(2,19)20/h9-11H,3-8H2,1-2H3,(H,17,18).
What are the key properties of 2-methyl-1-(1-methylsulfonylpiperidine-4-carbonyl)pyrrolidine-3-carboxylic acid?
2-methyl-1-(1-methylsulfonylpiperidine-4-carbonyl)pyrrolidine-3-carboxylic acid has a molecular weight of 318.40 g/mol, XLogP of -0.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(1-methylsulfonylpiperidine-4-carbonyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 79372270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).