(2S)-1-(2-methylsulfonylacetyl)piperidine-2-carboxylic acid

C9H15NO5S — CID 66263848

IUPAC(2S)-1-(2-methylsulfonylacetyl)piperidine-2-carboxylic acid
SMILESCS(=O)(=O)CC(=O)N1CCCC[C@H]1C(=O)O
InChIInChI=1S/C9H15NO5S/c1-16(14,15)6-8(11)10-5-3-2-4-7(10)9(12)13/h7H,2-6H2,1H3,(H,12,13)/t7-/m0/s1
InChIKeyWDNXWMNJYTWWRR-ZETCQYMHSA-N
MW249.29 g/mol
LogP-0.50
Rot. Bonds3

About (2S)-1-(2-methylsulfonylacetyl)piperidine-2-carboxylic acid

(2S)-1-(2-methylsulfonylacetyl)piperidine-2-carboxylic acid (PubChem CID 66263848) has the molecular formula C9H15NO5S and a molecular weight of 249.29 g/mol. Its IUPAC name is (2S)-1-(2-methylsulfonylacetyl)piperidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-(2-methylsulfonylacetyl)piperidine-2-carboxylic acid
PubChem CID66263848
Molecular FormulaC9H15NO5S
Molecular Weight249.29 g/mol
Exact Mass249.07
IUPAC Name(2S)-1-(2-methylsulfonylacetyl)piperidine-2-carboxylic acid
SMILESCS(=O)(=O)CC(=O)N1CCCC[C@H]1C(=O)O
InChIInChI=1S/C9H15NO5S/c1-16(14,15)6-8(11)10-5-3-2-4-7(10)9(12)13/h7H,2-6H2,1H3,(H,12,13)/t7-/m0/s1
InChIKeyWDNXWMNJYTWWRR-ZETCQYMHSA-N
XLogP-0.50
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.29
LogP ≤ 5-0.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N'-hydroxy-1-(2-methylsulfonylacetyl)piperidine-2-carboximidamide
CID 77041611
1-(2-propylsulfonylacetyl)pyrrolidine-2-carboxylic acid
CID 119355643
(2R)-1-(2-methoxyacetyl)piperidine-2-carboxylic acid
CID 30046872
(2R)-1-(2-aminoacetyl)piperidine-2-carboxylic acid
CID 79034620
4-ethyl-1-(2-methylsulfonylacetyl)piperidine-2-carboxylic acid
CID 114427207
1-[2-(dimethylamino)acetyl]piperidine-2-carboxylic acid
CID 79018258
1-(2-pyrrolidin-1-ylacetyl)piperidine-2-carboxylic acid
CID 68753456
1-[2-[methyl(methylsulfonyl)amino]acetyl]pyrrolidine-2-carboxylic acid
CID 119356149
1-(3-aminobutanoyl)piperidine-2-carboxylic acid
CID 61156814
(2R)-1-(2-methylsulfonylpropanoyl)piperidine-2-carboxylic acid
CID 103953818
(2S)-1-(3-methylsulfanylpropanoyl)piperidine-2-carboxylic acid
CID 28778059
1-[2-(2-hydroxypropyl)piperidin-1-yl]-2-methylsulfonylethanone
CID 79548822

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2-methylsulfonylacetyl)piperidine-2-carboxylic acid?
The IUPAC name of (2S)-1-(2-methylsulfonylacetyl)piperidine-2-carboxylic acid (CID 66263848) is (2S)-1-(2-methylsulfonylacetyl)piperidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-(2-methylsulfonylacetyl)piperidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-(2-methylsulfonylacetyl)piperidine-2-carboxylic acid is CS(=O)(=O)CC(=O)N1CCCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-(2-methylsulfonylacetyl)piperidine-2-carboxylic acid?
The InChIKey is WDNXWMNJYTWWRR-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H15NO5S/c1-16(14,15)6-8(11)10-5-3-2-4-7(10)9(12)13/h7H,2-6H2,1H3,(H,12,13)/t7-/m0/s1.
What are the key properties of (2S)-1-(2-methylsulfonylacetyl)piperidine-2-carboxylic acid?
(2S)-1-(2-methylsulfonylacetyl)piperidine-2-carboxylic acid has a molecular weight of 249.29 g/mol, XLogP of -0.50, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2-methylsulfonylacetyl)piperidine-2-carboxylic acid is sourced from PubChem (CID 66263848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).