(3R)-1-butylsulfonyl-3-(2-methoxyethyl)piperidine-3-carboxylic acid

C13H25NO5S — CID 97112561

IUPAC(3R)-1-butylsulfonyl-3-(2-methoxyethyl)piperidine-3-carboxylic acid
SMILESCCCCS(=O)(=O)N1CCC[C@](CCOC)(C(=O)O)C1
InChIInChI=1S/C13H25NO5S/c1-3-4-10-20(17,18)14-8-5-6-13(11-14,12(15)16)7-9-19-2/h3-11H2,1-2H3,(H,15,16)/t13-/m1/s1
InChIKeyYOWSPNZKUQUVNJ-CYBMUJFWSA-N
MW307.41 g/mol
LogP1.32
Rot. Bonds8

About (3R)-1-butylsulfonyl-3-(2-methoxyethyl)piperidine-3-carboxylic acid

(3R)-1-butylsulfonyl-3-(2-methoxyethyl)piperidine-3-carboxylic acid (PubChem CID 97112561) has the molecular formula C13H25NO5S and a molecular weight of 307.41 g/mol. Its IUPAC name is (3R)-1-butylsulfonyl-3-(2-methoxyethyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-butylsulfonyl-3-(2-methoxyethyl)piperidine-3-carboxylic acid
PubChem CID97112561
Molecular FormulaC13H25NO5S
Molecular Weight307.41 g/mol
Exact Mass307.15
IUPAC Name(3R)-1-butylsulfonyl-3-(2-methoxyethyl)piperidine-3-carboxylic acid
SMILESCCCCS(=O)(=O)N1CCC[C@](CCOC)(C(=O)O)C1
InChIInChI=1S/C13H25NO5S/c1-3-4-10-20(17,18)14-8-5-6-13(11-14,12(15)16)7-9-19-2/h3-11H2,1-2H3,(H,15,16)/t13-/m1/s1
InChIKeyYOWSPNZKUQUVNJ-CYBMUJFWSA-N
XLogP1.32
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.41
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-ethyl-1-(2-methoxyethylsulfonyl)piperidine-3-carboxylic acid
CID 63136190
3-(2-methoxyethyl)-1-propan-2-ylsulfonylpiperidine-3-carboxylic acid
CID 86283115
1-(2-methylsulfonylethylsulfonyl)-3-propylpiperidine-3-carboxylic acid
CID 63245394
(3R)-3-(2-methoxyethyl)-1-(4-methylpiperazin-1-yl)sulfonylpiperidine-3-carboxylic acid
CID 97131494
1-butylsulfonyl-3-ethylpyrrolidine-3-carboxylic acid
CID 63149529
3-(2-methoxyethyl)-1-morpholin-4-ylsulfonylpiperidine-3-carboxylic acid
CID 72922447
1-(2-ethoxyethylsulfonyl)-3-ethylpiperidine-3-carboxylic acid
CID 55176044
3-ethyl-1-(2-methoxyethylsulfamoyl)piperidine-3-carboxylic acid
CID 114814574
1-(2-methoxyethylsulfonyl)-3-methylpiperidine-3-carboxylic acid
CID 63136135
4-ethyl-1-(2-methoxyethylsulfonyl)piperidine-4-carboxylic acid
CID 63125575
3-ethyl-1-(4-methoxy-4-oxobutyl)sulfonylpyrrolidine-3-carboxylic acid
CID 63149366
1-[2-methoxyethyl(methyl)carbamoyl]-3-propylpiperidine-3-carboxylic acid
CID 63136210

Frequently Asked Questions

What is the IUPAC name of (3R)-1-butylsulfonyl-3-(2-methoxyethyl)piperidine-3-carboxylic acid?
The IUPAC name of (3R)-1-butylsulfonyl-3-(2-methoxyethyl)piperidine-3-carboxylic acid (CID 97112561) is (3R)-1-butylsulfonyl-3-(2-methoxyethyl)piperidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-butylsulfonyl-3-(2-methoxyethyl)piperidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-butylsulfonyl-3-(2-methoxyethyl)piperidine-3-carboxylic acid is CCCCS(=O)(=O)N1CCC[C@](CCOC)(C(=O)O)C1.
What is the InChIKey of (3R)-1-butylsulfonyl-3-(2-methoxyethyl)piperidine-3-carboxylic acid?
The InChIKey is YOWSPNZKUQUVNJ-CYBMUJFWSA-N. The full InChI is InChI=1S/C13H25NO5S/c1-3-4-10-20(17,18)14-8-5-6-13(11-14,12(15)16)7-9-19-2/h3-11H2,1-2H3,(H,15,16)/t13-/m1/s1.
What are the key properties of (3R)-1-butylsulfonyl-3-(2-methoxyethyl)piperidine-3-carboxylic acid?
(3R)-1-butylsulfonyl-3-(2-methoxyethyl)piperidine-3-carboxylic acid has a molecular weight of 307.41 g/mol, XLogP of 1.32, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-butylsulfonyl-3-(2-methoxyethyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 97112561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).