1-(3-methoxy-2,2-dimethyl-3-oxopropyl)sulfonyl-5-methylpiperidine-3-carboxylic acid

C13H23NO6S — CID 122106138

IUPAC1-(3-methoxy-2,2-dimethyl-3-oxopropyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
SMILESCOC(=O)C(C)(C)CS(=O)(=O)N1CC(C)CC(C(=O)O)C1
InChIInChI=1S/C13H23NO6S/c1-9-5-10(11(15)16)7-14(6-9)21(18,19)8-13(2,3)12(17)20-4/h9-10H,5-8H2,1-4H3,(H,15,16)
InChIKeyILIOCGDGHUMBNI-UHFFFAOYSA-N
MW321.40 g/mol
LogP0.56
Rot. Bonds5

About 1-(3-methoxy-2,2-dimethyl-3-oxopropyl)sulfonyl-5-methylpiperidine-3-carboxylic acid

1-(3-methoxy-2,2-dimethyl-3-oxopropyl)sulfonyl-5-methylpiperidine-3-carboxylic acid (PubChem CID 122106138) has the molecular formula C13H23NO6S and a molecular weight of 321.40 g/mol. Its IUPAC name is 1-(3-methoxy-2,2-dimethyl-3-oxopropyl)sulfonyl-5-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(3-methoxy-2,2-dimethyl-3-oxopropyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
PubChem CID122106138
Molecular FormulaC13H23NO6S
Molecular Weight321.40 g/mol
Exact Mass321.12
IUPAC Name1-(3-methoxy-2,2-dimethyl-3-oxopropyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
SMILESCOC(=O)C(C)(C)CS(=O)(=O)N1CC(C)CC(C(=O)O)C1
InChIInChI=1S/C13H23NO6S/c1-9-5-10(11(15)16)7-14(6-9)21(18,19)8-13(2,3)12(17)20-4/h9-10H,5-8H2,1-4H3,(H,15,16)
InChIKeyILIOCGDGHUMBNI-UHFFFAOYSA-N
XLogP0.56
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S,4S)-1-(3-methoxy-2,2-dimethyl-3-oxopropyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid
CID 122103676
5-methyl-1-(3-methyl-3-methylsulfonylbutyl)sulfonylpiperidine-3-carboxylic acid
CID 122106216
1-[2-(2-methoxyethoxy)ethylsulfonyl]-5-methylpiperidine-3-carboxylic acid
CID 122105820
1-[2-methoxyethyl(methyl)sulfamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122105789
1-(2,6-dimethylmorpholin-4-yl)sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122105624
1-[4-(2-methoxyethyl)phenyl]sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122105655
1-(2,5-dimethyl-3-methylsulfonylphenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122105785
5-methyl-1-(naphthalen-2-ylmethylsulfonyl)piperidine-3-carboxylic acid
CID 122105974
1-(4-ethoxy-1,1,1-trifluoro-4-oxobutan-2-yl)sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122106149
1-(2,3-dichloro-4-methoxyphenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122105847
1-(2,2-dimethylbutanoyl)-5-methylpiperidine-3-carboxylic acid
CID 122119761
1-[3-(methoxymethyl)phenyl]sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122105911

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxy-2,2-dimethyl-3-oxopropyl)sulfonyl-5-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-(3-methoxy-2,2-dimethyl-3-oxopropyl)sulfonyl-5-methylpiperidine-3-carboxylic acid (CID 122106138) is 1-(3-methoxy-2,2-dimethyl-3-oxopropyl)sulfonyl-5-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-(3-methoxy-2,2-dimethyl-3-oxopropyl)sulfonyl-5-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-(3-methoxy-2,2-dimethyl-3-oxopropyl)sulfonyl-5-methylpiperidine-3-carboxylic acid is COC(=O)C(C)(C)CS(=O)(=O)N1CC(C)CC(C(=O)O)C1.
What is the InChIKey of 1-(3-methoxy-2,2-dimethyl-3-oxopropyl)sulfonyl-5-methylpiperidine-3-carboxylic acid?
The InChIKey is ILIOCGDGHUMBNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO6S/c1-9-5-10(11(15)16)7-14(6-9)21(18,19)8-13(2,3)12(17)20-4/h9-10H,5-8H2,1-4H3,(H,15,16).
What are the key properties of 1-(3-methoxy-2,2-dimethyl-3-oxopropyl)sulfonyl-5-methylpiperidine-3-carboxylic acid?
1-(3-methoxy-2,2-dimethyl-3-oxopropyl)sulfonyl-5-methylpiperidine-3-carboxylic acid has a molecular weight of 321.40 g/mol, XLogP of 0.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxy-2,2-dimethyl-3-oxopropyl)sulfonyl-5-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122106138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).