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

C12H20N2O5S — CID 43355611

IUPAC1-(1-methylsulfonylpiperidine-3-carbonyl)pyrrolidine-2-carboxylic acid
SMILESCS(=O)(=O)N1CCCC(C(=O)N2CCCC2C(=O)O)C1
InChIInChI=1S/C12H20N2O5S/c1-20(18,19)13-6-2-4-9(8-13)11(15)14-7-3-5-10(14)12(16)17/h9-10H,2-8H2,1H3,(H,16,17)
InChIKeyZNJFAFGTTQGGOQ-UHFFFAOYSA-N
MW304.37 g/mol
LogP-0.27
Rot. Bonds3

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

1-(1-methylsulfonylpiperidine-3-carbonyl)pyrrolidine-2-carboxylic acid (PubChem CID 43355611) has the molecular formula C12H20N2O5S and a molecular weight of 304.37 g/mol. Its IUPAC name is 1-(1-methylsulfonylpiperidine-3-carbonyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(1-methylsulfonylpiperidine-3-carbonyl)pyrrolidine-2-carboxylic acid
PubChem CID43355611
Molecular FormulaC12H20N2O5S
Molecular Weight304.37 g/mol
Exact Mass304.11
IUPAC Name1-(1-methylsulfonylpiperidine-3-carbonyl)pyrrolidine-2-carboxylic acid
SMILESCS(=O)(=O)N1CCCC(C(=O)N2CCCC2C(=O)O)C1
InChIInChI=1S/C12H20N2O5S/c1-20(18,19)13-6-2-4-9(8-13)11(15)14-7-3-5-10(14)12(16)17/h9-10H,2-8H2,1H3,(H,16,17)
InChIKeyZNJFAFGTTQGGOQ-UHFFFAOYSA-N
XLogP-0.27
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 5-0.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1-ethylsulfonylpiperidine-3-carbonyl)piperidine-2-carboxylic acid
CID 119137754
(2R)-1-[(3S)-1-(3-methylsulfonylazetidin-1-yl)sulfonylpiperidine-3-carbonyl]pyrrolidine-2-carboxylic acid
CID 138466850
(3R)-4-[(3R)-1-methylsulfonylpiperidine-3-carbonyl]morpholine-3-carboxylic acid
CID 124513398
(2S)-4-hydroxy-1-(1-methylsulfonylpiperidine-3-carbonyl)pyrrolidine-2-carboxylic acid
CID 61151967
[(2S)-2-methylpiperidin-1-yl]-[(3S)-1-methylsulfonylpiperidin-3-yl]methanone
CID 35522626
1-(1-methylsulfonylpiperidine-3-carbonyl)piperidine-3-carboxylic acid
CID 43355832
(3S)-1-(1-methylsulfonylpiperidine-3-carbonyl)piperidine-3-carboxylic acid
CID 81120769
1-[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine-3-carbonyl]pyrrolidine-2-carboxylic acid
CID 119355764
(2R)-1-(cyclopentanecarbonyl)pyrrolidine-2-carboxylic acid
CID 28820041
azepan-1-yl-(1-methylsulfonylpiperidin-3-yl)methanone
CID 45153724
3-[(2S)-1-[(3S)-1-methylsulfonylpiperidine-3-carbonyl]piperidin-2-yl]propanoic acid
CID 125149445
(2S)-1-(1-acetylpiperidine-3-carbonyl)pyrrolidine-2-carboxylic acid
CID 61137336

Frequently Asked Questions

What is the IUPAC name of 1-(1-methylsulfonylpiperidine-3-carbonyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(1-methylsulfonylpiperidine-3-carbonyl)pyrrolidine-2-carboxylic acid (CID 43355611) is 1-(1-methylsulfonylpiperidine-3-carbonyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(1-methylsulfonylpiperidine-3-carbonyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(1-methylsulfonylpiperidine-3-carbonyl)pyrrolidine-2-carboxylic acid is CS(=O)(=O)N1CCCC(C(=O)N2CCCC2C(=O)O)C1.
What is the InChIKey of 1-(1-methylsulfonylpiperidine-3-carbonyl)pyrrolidine-2-carboxylic acid?
The InChIKey is ZNJFAFGTTQGGOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O5S/c1-20(18,19)13-6-2-4-9(8-13)11(15)14-7-3-5-10(14)12(16)17/h9-10H,2-8H2,1H3,(H,16,17).
What are the key properties of 1-(1-methylsulfonylpiperidine-3-carbonyl)pyrrolidine-2-carboxylic acid?
1-(1-methylsulfonylpiperidine-3-carbonyl)pyrrolidine-2-carboxylic acid has a molecular weight of 304.37 g/mol, XLogP of -0.27, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylsulfonylpiperidine-3-carbonyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 43355611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).