(3S)-1-(1-methylsulfonylpiperidine-2-carbonyl)piperidine-3-carboxylic acid

C13H22N2O5S — CID 81119956

IUPAC(3S)-1-(1-methylsulfonylpiperidine-2-carbonyl)piperidine-3-carboxylic acid
SMILESCS(=O)(=O)N1CCCCC1C(=O)N1CCC[C@H](C(=O)O)C1
InChIInChI=1S/C13H22N2O5S/c1-21(19,20)15-8-3-2-6-11(15)12(16)14-7-4-5-10(9-14)13(17)18/h10-11H,2-9H2,1H3,(H,17,18)/t10-,11?/m0/s1
InChIKeyILTWONWNPCQWMI-VUWPPUDQSA-N
MW318.40 g/mol
LogP0.12
Rot. Bonds3

About (3S)-1-(1-methylsulfonylpiperidine-2-carbonyl)piperidine-3-carboxylic acid

(3S)-1-(1-methylsulfonylpiperidine-2-carbonyl)piperidine-3-carboxylic acid (PubChem CID 81119956) has the molecular formula C13H22N2O5S and a molecular weight of 318.40 g/mol. Its IUPAC name is (3S)-1-(1-methylsulfonylpiperidine-2-carbonyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-(1-methylsulfonylpiperidine-2-carbonyl)piperidine-3-carboxylic acid
PubChem CID81119956
Molecular FormulaC13H22N2O5S
Molecular Weight318.40 g/mol
Exact Mass318.12
IUPAC Name(3S)-1-(1-methylsulfonylpiperidine-2-carbonyl)piperidine-3-carboxylic acid
SMILESCS(=O)(=O)N1CCCCC1C(=O)N1CCC[C@H](C(=O)O)C1
InChIInChI=1S/C13H22N2O5S/c1-21(19,20)15-8-3-2-6-11(15)12(16)14-7-4-5-10(9-14)13(17)18/h10-11H,2-9H2,1H3,(H,17,18)/t10-,11?/m0/s1
InChIKeyILTWONWNPCQWMI-VUWPPUDQSA-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

[(3S)-3-hydroxypyrrolidin-1-yl]-(1-methylsulfonylpiperidin-2-yl)methanone
CID 79030040
1-(1-methylpyrrolidine-2-carbonyl)piperidine-3-carboxylic acid
CID 110837391
[(3R)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[(2R)-1-methylsulfonylpiperidin-2-yl]methanone
CID 125146980
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-methylsulfonylpiperidine-4-carbonyl)piperidine-3-carboxylic acid
CID 43171029
[3-(hydroxymethyl)pyrrolidin-1-yl]-(1-methylsulfonylpiperidin-2-yl)methanone
CID 55065507
1-[1-(5-methylthiophen-2-yl)sulfonylpyrrolidine-2-carbonyl]piperidine-3-carboxylic acid
CID 119167253
[3-(2-hydroxyethyl)piperidin-1-yl]-(1-methylsulfonylpyrrolidin-2-yl)methanone
CID 62356591
(3R)-1-[1-(cyclopropanecarbonyl)pyrrolidine-2-carbonyl]piperidine-3-carboxylic acid
CID 81126746
1-[1-(cyclopropanecarbonyl)pyrrolidine-2-carbonyl]piperidine-3-carboxylic acid
CID 43355899
(3R)-1-[(1R,2S)-2-(pyrrolidine-1-carbonyl)cyclohexanecarbonyl]piperidine-3-carboxylic acid
CID 100629246

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(1-methylsulfonylpiperidine-2-carbonyl)piperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-(1-methylsulfonylpiperidine-2-carbonyl)piperidine-3-carboxylic acid (CID 81119956) is (3S)-1-(1-methylsulfonylpiperidine-2-carbonyl)piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-(1-methylsulfonylpiperidine-2-carbonyl)piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-(1-methylsulfonylpiperidine-2-carbonyl)piperidine-3-carboxylic acid is CS(=O)(=O)N1CCCCC1C(=O)N1CCC[C@H](C(=O)O)C1.
What is the InChIKey of (3S)-1-(1-methylsulfonylpiperidine-2-carbonyl)piperidine-3-carboxylic acid?
The InChIKey is ILTWONWNPCQWMI-VUWPPUDQSA-N. The full InChI is InChI=1S/C13H22N2O5S/c1-21(19,20)15-8-3-2-6-11(15)12(16)14-7-4-5-10(9-14)13(17)18/h10-11H,2-9H2,1H3,(H,17,18)/t10-,11?/m0/s1.
What are the key properties of (3S)-1-(1-methylsulfonylpiperidine-2-carbonyl)piperidine-3-carboxylic acid?
(3S)-1-(1-methylsulfonylpiperidine-2-carbonyl)piperidine-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 (3S)-1-(1-methylsulfonylpiperidine-2-carbonyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 81119956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).