2-ethyl-1-methylsulfonylpiperidine-4-carboxylic acid

C9H17NO4S — CID 135152326

IUPAC2-ethyl-1-methylsulfonylpiperidine-4-carboxylic acid
SMILESCCC1CC(C(=O)O)CCN1S(C)(=O)=O
InChIInChI=1S/C9H17NO4S/c1-3-8-6-7(9(11)12)4-5-10(8)15(2,13)14/h7-8H,3-6H2,1-2H3,(H,11,12)
InChIKeyNXTCTJWLYBMKSS-UHFFFAOYSA-N
MW235.30 g/mol
LogP0.52
Rot. Bonds3

About 2-ethyl-1-methylsulfonylpiperidine-4-carboxylic acid

2-ethyl-1-methylsulfonylpiperidine-4-carboxylic acid (PubChem CID 135152326) has the molecular formula C9H17NO4S and a molecular weight of 235.30 g/mol. Its IUPAC name is 2-ethyl-1-methylsulfonylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name2-ethyl-1-methylsulfonylpiperidine-4-carboxylic acid
PubChem CID135152326
Molecular FormulaC9H17NO4S
Molecular Weight235.30 g/mol
Exact Mass235.09
IUPAC Name2-ethyl-1-methylsulfonylpiperidine-4-carboxylic acid
SMILESCCC1CC(C(=O)O)CCN1S(C)(=O)=O
InChIInChI=1S/C9H17NO4S/c1-3-8-6-7(9(11)12)4-5-10(8)15(2,13)14/h7-8H,3-6H2,1-2H3,(H,11,12)
InChIKeyNXTCTJWLYBMKSS-UHFFFAOYSA-N
XLogP0.52
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.30
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-1-tert-butylsulfonyl-2-(trifluoromethyl)piperidine-4-carboxylic acid
CID 163295587
2-[1-(Trifluoromethylsulfonyl)piperidin-3-yl]acetic acid
CID 62689060
2-[1-(Difluoromethylsulfonyl)piperidin-3-yl]acetic acid
CID 62690255
2-[1-(Difluoromethylsulfonyl)piperidin-3-yl]-2-methylpropanoic acid
CID 83197576
2-Methyl-1-(4,4,4-trifluorobutylsulfonyl)piperidine-4-carboxylic acid
CID 106742386
1-(Difluoromethylsulfonyl)-2-methylpiperidine-4-carboxylic acid
CID 106742415
2-Methyl-1-(trifluoromethylsulfonyl)piperidine-4-carboxylic acid
CID 106742465
2-(4-Methyl-1-methylsulfonylpiperidin-2-yl)acetic acid
CID 54074495
7-Methylsulfonyl-7-azaspiro[3.5]nonane-2-carboxylic acid
CID 59333124
3-(1-Methanesulfonyl-piperidin-4-yl)-propionic acid
CID 62216971
1-Methylsulfonyl-5-propan-2-ylpiperidine-2-carboxylic acid
CID 68071479
5-Methyl-1-methylsulfonylpiperidine-2-carboxylic acid
CID 68090701

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-methylsulfonylpiperidine-4-carboxylic acid?
The IUPAC name of 2-ethyl-1-methylsulfonylpiperidine-4-carboxylic acid (CID 135152326) is 2-ethyl-1-methylsulfonylpiperidine-4-carboxylic acid.
What is the SMILES notation for 2-ethyl-1-methylsulfonylpiperidine-4-carboxylic acid?
The canonical SMILES for 2-ethyl-1-methylsulfonylpiperidine-4-carboxylic acid is CCC1CC(C(=O)O)CCN1S(C)(=O)=O.
What is the InChIKey of 2-ethyl-1-methylsulfonylpiperidine-4-carboxylic acid?
The InChIKey is NXTCTJWLYBMKSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO4S/c1-3-8-6-7(9(11)12)4-5-10(8)15(2,13)14/h7-8H,3-6H2,1-2H3,(H,11,12).
What are the key properties of 2-ethyl-1-methylsulfonylpiperidine-4-carboxylic acid?
2-ethyl-1-methylsulfonylpiperidine-4-carboxylic acid has a molecular weight of 235.30 g/mol, XLogP of 0.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-methylsulfonylpiperidine-4-carboxylic acid is sourced from PubChem (CID 135152326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).