1-(1-methylsulfonylpiperidine-3-carbonyl)piperidine-3-carboxylic acid

C13H22N2O5S — CID 43355832

IUPAC1-(1-methylsulfonylpiperidine-3-carbonyl)piperidine-3-carboxylic acid
SMILESCS(=O)(=O)N1CCCC(C(=O)N2CCCC(C(=O)O)C2)C1
InChIInChI=1S/C13H22N2O5S/c1-21(19,20)15-7-3-4-10(9-15)12(16)14-6-2-5-11(8-14)13(17)18/h10-11H,2-9H2,1H3,(H,17,18)
InChIKeyXPTTUBRVNNQPBO-UHFFFAOYSA-N
MW318.40 g/mol
LogP-0.02
Rot. Bonds3

About 1-(1-methylsulfonylpiperidine-3-carbonyl)piperidine-3-carboxylic acid

1-(1-methylsulfonylpiperidine-3-carbonyl)piperidine-3-carboxylic acid (PubChem CID 43355832) has the molecular formula C13H22N2O5S and a molecular weight of 318.40 g/mol. Its IUPAC name is 1-(1-methylsulfonylpiperidine-3-carbonyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(1-methylsulfonylpiperidine-3-carbonyl)piperidine-3-carboxylic acid
PubChem CID43355832
Molecular FormulaC13H22N2O5S
Molecular Weight318.40 g/mol
Exact Mass318.12
IUPAC Name1-(1-methylsulfonylpiperidine-3-carbonyl)piperidine-3-carboxylic acid
SMILESCS(=O)(=O)N1CCCC(C(=O)N2CCCC(C(=O)O)C2)C1
InChIInChI=1S/C13H22N2O5S/c1-21(19,20)15-7-3-4-10(9-15)12(16)14-6-2-5-11(8-14)13(17)18/h10-11H,2-9H2,1H3,(H,17,18)
InChIKeyXPTTUBRVNNQPBO-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

(3S)-1-(1-methylsulfonylpiperidine-3-carbonyl)piperidine-3-carboxylic acid
CID 81120769
azepan-1-yl-(1-methylsulfonylpiperidin-3-yl)methanone
CID 45153724
1-(1-methylsulfonylpiperidine-4-carbonyl)piperidine-3-carboxylic acid
CID 43171029
[(3S)-3-hydroxypyrrolidin-1-yl]-(1-methylsulfonylpiperidin-3-yl)methanone
CID 79030868
(3,3-dimethylpiperidin-1-yl)-(1-methylsulfonylpiperidin-3-yl)methanone
CID 70702941
(3S)-1-(1-methylsulfonylpiperidine-2-carbonyl)piperidine-3-carboxylic acid
CID 81119956
1-(1-methylsulfonylpiperidine-3-carbonyl)piperidine-4-carboxamide
CID 45372000
1-(1-methylsulfonylpiperidine-3-carbonyl)pyrrolidine-2-carboxylic acid
CID 43355611
1-[1-(pyrrolidine-1-carbonyl)piperidine-3-carbonyl]piperidine-3-carboxylic acid
CID 119136251
4-(1-methylsulfonylpiperidine-3-carbonyl)piperazine-1-carbaldehyde
CID 110700198
1-(1-methylsulfonylpiperidin-3-yl)ethanone
CID 59841135
(3S)-1-[1-(2,2-dimethylpropanoyl)piperidine-3-carbonyl]piperidine-3-carboxylic acid
CID 119137245

Frequently Asked Questions

What is the IUPAC name of 1-(1-methylsulfonylpiperidine-3-carbonyl)piperidine-3-carboxylic acid?
The IUPAC name of 1-(1-methylsulfonylpiperidine-3-carbonyl)piperidine-3-carboxylic acid (CID 43355832) is 1-(1-methylsulfonylpiperidine-3-carbonyl)piperidine-3-carboxylic acid.
What is the SMILES notation for 1-(1-methylsulfonylpiperidine-3-carbonyl)piperidine-3-carboxylic acid?
The canonical SMILES for 1-(1-methylsulfonylpiperidine-3-carbonyl)piperidine-3-carboxylic acid is CS(=O)(=O)N1CCCC(C(=O)N2CCCC(C(=O)O)C2)C1.
What is the InChIKey of 1-(1-methylsulfonylpiperidine-3-carbonyl)piperidine-3-carboxylic acid?
The InChIKey is XPTTUBRVNNQPBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O5S/c1-21(19,20)15-7-3-4-10(9-15)12(16)14-6-2-5-11(8-14)13(17)18/h10-11H,2-9H2,1H3,(H,17,18).
What are the key properties of 1-(1-methylsulfonylpiperidine-3-carbonyl)piperidine-3-carboxylic acid?
1-(1-methylsulfonylpiperidine-3-carbonyl)piperidine-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 1-(1-methylsulfonylpiperidine-3-carbonyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 43355832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).