(2S)-4-hydroxy-1-(1-methylsulfonylpiperidine-3-carbonyl)pyrrolidine-2-carboxylic acid

C12H20N2O6S — CID 61151967

IUPAC(2S)-4-hydroxy-1-(1-methylsulfonylpiperidine-3-carbonyl)pyrrolidine-2-carboxylic acid
SMILESCS(=O)(=O)N1CCCC(C(=O)N2CC(O)C[C@H]2C(=O)O)C1
InChIInChI=1S/C12H20N2O6S/c1-21(19,20)13-4-2-3-8(6-13)11(16)14-7-9(15)5-10(14)12(17)18/h8-10,15H,2-7H2,1H3,(H,17,18)/t8?,9?,10-/m0/s1
InChIKeyNXJKTQXNQWJDRS-RTBKNWGFSA-N
MW320.37 g/mol
LogP-1.30
Rot. Bonds3

About (2S)-4-hydroxy-1-(1-methylsulfonylpiperidine-3-carbonyl)pyrrolidine-2-carboxylic acid

(2S)-4-hydroxy-1-(1-methylsulfonylpiperidine-3-carbonyl)pyrrolidine-2-carboxylic acid (PubChem CID 61151967) has the molecular formula C12H20N2O6S and a molecular weight of 320.37 g/mol. Its IUPAC name is (2S)-4-hydroxy-1-(1-methylsulfonylpiperidine-3-carbonyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-4-hydroxy-1-(1-methylsulfonylpiperidine-3-carbonyl)pyrrolidine-2-carboxylic acid
PubChem CID61151967
Molecular FormulaC12H20N2O6S
Molecular Weight320.37 g/mol
Exact Mass320.10
IUPAC Name(2S)-4-hydroxy-1-(1-methylsulfonylpiperidine-3-carbonyl)pyrrolidine-2-carboxylic acid
SMILESCS(=O)(=O)N1CCCC(C(=O)N2CC(O)C[C@H]2C(=O)O)C1
InChIInChI=1S/C12H20N2O6S/c1-21(19,20)13-4-2-3-8(6-13)11(16)14-7-9(15)5-10(14)12(17)18/h8-10,15H,2-7H2,1H3,(H,17,18)/t8?,9?,10-/m0/s1
InChIKeyNXJKTQXNQWJDRS-RTBKNWGFSA-N
XLogP-1.30
TPSA115.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 5-1.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1-methylsulfonylpiperidine-3-carbonyl)pyrrolidine-2-carboxylic acid
CID 43355611
(2S,4S)-1-(cyclobutanecarbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 30046185
1-(cyclobutanecarbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 16775594
(3R)-4-[(3R)-1-methylsulfonylpiperidine-3-carbonyl]morpholine-3-carboxylic acid
CID 124513398
(2S,4R)-1-(cycloheptanecarbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 55262089
1-(1-methylsulfonylpiperidine-3-carbonyl)piperidine-3-carboxylic acid
CID 43355832
(3S)-1-(1-methylsulfonylpiperidine-3-carbonyl)piperidine-3-carboxylic acid
CID 81120769
[(3S)-3-hydroxypyrrolidin-1-yl]-(1-methylsulfonylpiperidin-3-yl)methanone
CID 79030868
[(2S)-2-methylpiperidin-1-yl]-[(3S)-1-methylsulfonylpiperidin-3-yl]methanone
CID 35522626
azepan-1-yl-(1-methylsulfonylpiperidin-3-yl)methanone
CID 45153724
1-(1-ethylsulfonylpiperidine-3-carbonyl)piperidine-2-carboxylic acid
CID 119137754
1-(1-methylsulfonylpiperidin-3-yl)ethanone
CID 59841135

Frequently Asked Questions

What is the IUPAC name of (2S)-4-hydroxy-1-(1-methylsulfonylpiperidine-3-carbonyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-4-hydroxy-1-(1-methylsulfonylpiperidine-3-carbonyl)pyrrolidine-2-carboxylic acid (CID 61151967) is (2S)-4-hydroxy-1-(1-methylsulfonylpiperidine-3-carbonyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-4-hydroxy-1-(1-methylsulfonylpiperidine-3-carbonyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-4-hydroxy-1-(1-methylsulfonylpiperidine-3-carbonyl)pyrrolidine-2-carboxylic acid is CS(=O)(=O)N1CCCC(C(=O)N2CC(O)C[C@H]2C(=O)O)C1.
What is the InChIKey of (2S)-4-hydroxy-1-(1-methylsulfonylpiperidine-3-carbonyl)pyrrolidine-2-carboxylic acid?
The InChIKey is NXJKTQXNQWJDRS-RTBKNWGFSA-N. The full InChI is InChI=1S/C12H20N2O6S/c1-21(19,20)13-4-2-3-8(6-13)11(16)14-7-9(15)5-10(14)12(17)18/h8-10,15H,2-7H2,1H3,(H,17,18)/t8?,9?,10-/m0/s1.
What are the key properties of (2S)-4-hydroxy-1-(1-methylsulfonylpiperidine-3-carbonyl)pyrrolidine-2-carboxylic acid?
(2S)-4-hydroxy-1-(1-methylsulfonylpiperidine-3-carbonyl)pyrrolidine-2-carboxylic acid has a molecular weight of 320.37 g/mol, XLogP of -1.30, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-hydroxy-1-(1-methylsulfonylpiperidine-3-carbonyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 61151967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).