1-O-tert-butyl 3-O-methyl 5-methyl-4-methylsulfonyloxypiperidine-1,3-dicarboxylate

C14H25NO7S — CID 88634274

IUPAC1-O-tert-butyl 3-O-methyl 5-methyl-4-methylsulfonyloxypiperidine-1,3-dicarboxylate
SMILESCOC(=O)C1CN(C(=O)OC(C)(C)C)CC(C)C1OS(C)(=O)=O
InChIInChI=1S/C14H25NO7S/c1-9-7-15(13(17)21-14(2,3)4)8-10(12(16)20-5)11(9)22-23(6,18)19/h9-11H,7-8H2,1-6H3
InChIKeyJJLUVGUAKIJZKV-UHFFFAOYSA-N
MW351.42 g/mol
LogP1.01
Rot. Bonds3

About 1-O-tert-butyl 3-O-methyl 5-methyl-4-methylsulfonyloxypiperidine-1,3-dicarboxylate

1-O-tert-butyl 3-O-methyl 5-methyl-4-methylsulfonyloxypiperidine-1,3-dicarboxylate (PubChem CID 88634274) has the molecular formula C14H25NO7S and a molecular weight of 351.42 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-methyl 5-methyl-4-methylsulfonyloxypiperidine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-methyl 5-methyl-4-methylsulfonyloxypiperidine-1,3-dicarboxylate
PubChem CID88634274
Molecular FormulaC14H25NO7S
Molecular Weight351.42 g/mol
Exact Mass351.14
IUPAC Name1-O-tert-butyl 3-O-methyl 5-methyl-4-methylsulfonyloxypiperidine-1,3-dicarboxylate
SMILESCOC(=O)C1CN(C(=O)OC(C)(C)C)CC(C)C1OS(C)(=O)=O
InChIInChI=1S/C14H25NO7S/c1-9-7-15(13(17)21-14(2,3)4)8-10(12(16)20-5)11(9)22-23(6,18)19/h9-11H,7-8H2,1-6H3
InChIKeyJJLUVGUAKIJZKV-UHFFFAOYSA-N
XLogP1.01
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.42
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 1-O-tert-butyl 3-O-methyl 5-methyl-4-methylsulfonyloxypiperidine-1,3-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-O-tert-butyl 3-O-methyl 4-methylpyrrolidine-1,3-dicarboxylate
CID 23590627
1-O-tert-butyl 3-O-methyl (3S,4S)-4-(methylsulfamoyl)pyrrolidine-1,3-dicarboxylate
CID 165489344
1-O-tert-butyl 3-O-methyl (3S,4R)-4-aminopyrrolidine-1,3-dicarboxylate
CID 58582417
1-O-tert-butyl 3-O-methyl (3R,4S)-5,5-difluoro-4-hydroxypiperidine-1,3-dicarboxylate
CID 99770779
tert-butyl (3S,4S)-3,4-dimethylpyrrolidine-1-carboxylate
CID 90195379
1-O-tert-butyl 3-O-methyl 4-cyclopropylpyrrolidine-1,3-dicarboxylate
CID 68646619
1-O-tert-butyl 3-O-methyl (3S)-4-pyridin-4-ylpyrrolidine-1,3-dicarboxylate
CID 177024123
1-O-tert-butyl 3-O-methyl 4-aminopiperidine-1,3-dicarboxylate
CID 59216628
1-O-tert-butyl 2-O-methyl (2S,4R)-4-methylsulfonyloxypyrrolidine-1,2-dicarboxylate;ethane
CID 144771151
4-hydroxy-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 70397122
1-O-tert-butyl 3-O-methyl 4-(methylamino)piperidine-1,3-dicarboxylate
CID 83866843
tert-butyl (3R,4S)-3-methoxy-4-methylpyrrolidine-1-carboxylate;methane
CID 163714648

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O-methyl 5-methyl-4-methylsulfonyloxypiperidine-1,3-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 3-O-methyl 5-methyl-4-methylsulfonyloxypiperidine-1,3-dicarboxylate (CID 88634274) is 1-O-tert-butyl 3-O-methyl 5-methyl-4-methylsulfonyloxypiperidine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 3-O-methyl 5-methyl-4-methylsulfonyloxypiperidine-1,3-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 3-O-methyl 5-methyl-4-methylsulfonyloxypiperidine-1,3-dicarboxylate is COC(=O)C1CN(C(=O)OC(C)(C)C)CC(C)C1OS(C)(=O)=O.
What is the InChIKey of 1-O-tert-butyl 3-O-methyl 5-methyl-4-methylsulfonyloxypiperidine-1,3-dicarboxylate?
The InChIKey is JJLUVGUAKIJZKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO7S/c1-9-7-15(13(17)21-14(2,3)4)8-10(12(16)20-5)11(9)22-23(6,18)19/h9-11H,7-8H2,1-6H3.
What are the key properties of 1-O-tert-butyl 3-O-methyl 5-methyl-4-methylsulfonyloxypiperidine-1,3-dicarboxylate?
1-O-tert-butyl 3-O-methyl 5-methyl-4-methylsulfonyloxypiperidine-1,3-dicarboxylate has a molecular weight of 351.42 g/mol, XLogP of 1.01, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 3-O-methyl 5-methyl-4-methylsulfonyloxypiperidine-1,3-dicarboxylate is sourced from PubChem (CID 88634274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).