1-(6-methoxy-6-oxohexyl)sulfonylpiperidine-2-carboxylic acid

C13H23NO6S — CID 122070228

IUPAC1-(6-methoxy-6-oxohexyl)sulfonylpiperidine-2-carboxylic acid
SMILESCOC(=O)CCCCCS(=O)(=O)N1CCCCC1C(=O)O
InChIInChI=1S/C13H23NO6S/c1-20-12(15)8-3-2-6-10-21(18,19)14-9-5-4-7-11(14)13(16)17/h11H,2-10H2,1H3,(H,16,17)
InChIKeyILRIQEWOJSETGV-UHFFFAOYSA-N
MW321.40 g/mol
LogP0.99
Rot. Bonds8

About 1-(6-methoxy-6-oxohexyl)sulfonylpiperidine-2-carboxylic acid

1-(6-methoxy-6-oxohexyl)sulfonylpiperidine-2-carboxylic acid (PubChem CID 122070228) has the molecular formula C13H23NO6S and a molecular weight of 321.40 g/mol. Its IUPAC name is 1-(6-methoxy-6-oxohexyl)sulfonylpiperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(6-methoxy-6-oxohexyl)sulfonylpiperidine-2-carboxylic acid
PubChem CID122070228
Molecular FormulaC13H23NO6S
Molecular Weight321.40 g/mol
Exact Mass321.12
IUPAC Name1-(6-methoxy-6-oxohexyl)sulfonylpiperidine-2-carboxylic acid
SMILESCOC(=O)CCCCCS(=O)(=O)N1CCCCC1C(=O)O
InChIInChI=1S/C13H23NO6S/c1-20-12(15)8-3-2-6-10-21(18,19)14-9-5-4-7-11(14)13(16)17/h11H,2-10H2,1H3,(H,16,17)
InChIKeyILRIQEWOJSETGV-UHFFFAOYSA-N
XLogP0.99
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2R)-1-(3-methoxy-3-oxopropyl)sulfonylpiperidine-2-carboxylic acid
CID 79034671
methyl 4-[2-(methylcarbamoyl)pyrrolidin-1-yl]sulfonylbutanoate
CID 61460139
methyl 4-(2-propylpiperidin-1-yl)sulfonylbutanoate
CID 83053832
(2S)-1-(2-methoxy-2-oxoethyl)sulfonylpyrrolidine-2-carboxylic acid
CID 61359148
4-(2-methoxycarbonylpiperidin-1-yl)sulfonylbutanoic acid
CID 54876199
(2S)-1-(2-ethoxyethylsulfonyl)piperidine-2-carboxylic acid
CID 66263402
methyl 1-(3-methoxypropylsulfonyl)piperidine-2-carboxylate
CID 78954390
1-(4-methoxy-4-oxobutyl)sulfonyl-5-oxopiperazine-2-carboxylic acid
CID 107435343
methyl 1-(2-methylsulfonylethylsulfonyl)piperidine-2-carboxylate
CID 79005471
methyl (2R)-1-(2-methylsulfonylethylsulfonyl)piperidine-2-carboxylate
CID 79830884
(2S)-1-propylsulfonylpyrrolidine-2-carboxylic acid
CID 7131642
1-(2-propan-2-yloxyethylsulfonyl)azepane-2-carboxylic acid
CID 79594113

Frequently Asked Questions

What is the IUPAC name of 1-(6-methoxy-6-oxohexyl)sulfonylpiperidine-2-carboxylic acid?
The IUPAC name of 1-(6-methoxy-6-oxohexyl)sulfonylpiperidine-2-carboxylic acid (CID 122070228) is 1-(6-methoxy-6-oxohexyl)sulfonylpiperidine-2-carboxylic acid.
What is the SMILES notation for 1-(6-methoxy-6-oxohexyl)sulfonylpiperidine-2-carboxylic acid?
The canonical SMILES for 1-(6-methoxy-6-oxohexyl)sulfonylpiperidine-2-carboxylic acid is COC(=O)CCCCCS(=O)(=O)N1CCCCC1C(=O)O.
What is the InChIKey of 1-(6-methoxy-6-oxohexyl)sulfonylpiperidine-2-carboxylic acid?
The InChIKey is ILRIQEWOJSETGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO6S/c1-20-12(15)8-3-2-6-10-21(18,19)14-9-5-4-7-11(14)13(16)17/h11H,2-10H2,1H3,(H,16,17).
What are the key properties of 1-(6-methoxy-6-oxohexyl)sulfonylpiperidine-2-carboxylic acid?
1-(6-methoxy-6-oxohexyl)sulfonylpiperidine-2-carboxylic acid has a molecular weight of 321.40 g/mol, XLogP of 0.99, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-methoxy-6-oxohexyl)sulfonylpiperidine-2-carboxylic acid is sourced from PubChem (CID 122070228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).