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

C13H22N2O5S — CID 79372265

IUPAC2-methyl-1-(1-methylsulfonylpiperidine-2-carbonyl)pyrrolidine-3-carboxylic acid
SMILESCC1C(C(=O)O)CCN1C(=O)C1CCCCN1S(C)(=O)=O
InChIInChI=1S/C13H22N2O5S/c1-9-10(13(17)18)6-8-14(9)12(16)11-5-3-4-7-15(11)21(2,19)20/h9-11H,3-8H2,1-2H3,(H,17,18)
InChIKeyFEYJTBCRJAOWBY-UHFFFAOYSA-N
MW318.40 g/mol
LogP0.12
Rot. Bonds3

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

2-methyl-1-(1-methylsulfonylpiperidine-2-carbonyl)pyrrolidine-3-carboxylic acid (PubChem CID 79372265) has the molecular formula C13H22N2O5S and a molecular weight of 318.40 g/mol. Its IUPAC name is 2-methyl-1-(1-methylsulfonylpiperidine-2-carbonyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name2-methyl-1-(1-methylsulfonylpiperidine-2-carbonyl)pyrrolidine-3-carboxylic acid
PubChem CID79372265
Molecular FormulaC13H22N2O5S
Molecular Weight318.40 g/mol
Exact Mass318.12
IUPAC Name2-methyl-1-(1-methylsulfonylpiperidine-2-carbonyl)pyrrolidine-3-carboxylic acid
SMILESCC1C(C(=O)O)CCN1C(=O)C1CCCCN1S(C)(=O)=O
InChIInChI=1S/C13H22N2O5S/c1-9-10(13(17)18)6-8-14(9)12(16)11-5-3-4-7-15(11)21(2,19)20/h9-11H,3-8H2,1-2H3,(H,17,18)
InChIKeyFEYJTBCRJAOWBY-UHFFFAOYSA-N
XLogP0.12
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 ≤ 50.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-1-(1-methylsulfonylpiperidine-4-carbonyl)pyrrolidine-3-carboxylic acid
CID 79372270
(3S)-1-(1-methylsulfonylpiperidine-2-carbonyl)piperidine-3-carboxylic acid
CID 81119956
(2R,3S)-2-methylpyrrolidine-1,3-dicarboxylic acid
CID 137367540
1-methylsulfonylpiperidine-2-carboxamide
CID 43236894
1-(azetidine-3-carbonyl)-2-methylpyrrolidine-3-carboxylic acid
CID 79371917
[(3S)-3-hydroxypyrrolidin-1-yl]-(1-methylsulfonylpiperidin-2-yl)methanone
CID 79030040
1-[2-(aminomethyl)cyclohexanecarbonyl]-2-methylpyrrolidine-3-carboxylic acid
CID 79372312
[3-(hydroxymethyl)pyrrolidin-1-yl]-(1-methylsulfonylpiperidin-2-yl)methanone
CID 55065507
[2-(3-hydroxypropyl)pyrrolidin-1-yl]-(1-methylsulfonylpyrrolidin-2-yl)methanone
CID 62468441
(2S)-N-[(1R,2R)-2-methylcyclohexyl]-1-methylsulfonylpiperidine-2-carboxamide
CID 94808986
(2R)-N-cyclohexyl-1-methylsulfonylpiperidine-2-carboxamide
CID 31407568
[4-(4-fluorophenyl)piperazin-1-yl]-(1-methylsulfonylpiperidin-2-yl)methanone
CID 16580978

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(1-methylsulfonylpiperidine-2-carbonyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 2-methyl-1-(1-methylsulfonylpiperidine-2-carbonyl)pyrrolidine-3-carboxylic acid (CID 79372265) is 2-methyl-1-(1-methylsulfonylpiperidine-2-carbonyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 2-methyl-1-(1-methylsulfonylpiperidine-2-carbonyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 2-methyl-1-(1-methylsulfonylpiperidine-2-carbonyl)pyrrolidine-3-carboxylic acid is CC1C(C(=O)O)CCN1C(=O)C1CCCCN1S(C)(=O)=O.
What is the InChIKey of 2-methyl-1-(1-methylsulfonylpiperidine-2-carbonyl)pyrrolidine-3-carboxylic acid?
The InChIKey is FEYJTBCRJAOWBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O5S/c1-9-10(13(17)18)6-8-14(9)12(16)11-5-3-4-7-15(11)21(2,19)20/h9-11H,3-8H2,1-2H3,(H,17,18).
What are the key properties of 2-methyl-1-(1-methylsulfonylpiperidine-2-carbonyl)pyrrolidine-3-carboxylic acid?
2-methyl-1-(1-methylsulfonylpiperidine-2-carbonyl)pyrrolidine-3-carboxylic acid has a molecular weight of 318.40 g/mol, XLogP of 0.12, 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-2-carbonyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 79372265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).