1-O-benzyl 2-O-methyl (2S,5S)-5-methylsulfonyloxypiperidine-1,2-dicarboxylate

C16H21NO7S — CID 11749045

IUPAC1-O-benzyl 2-O-methyl (2S,5S)-5-methylsulfonyloxypiperidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1CC[C@H](OS(C)(=O)=O)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C16H21NO7S/c1-22-15(18)14-9-8-13(24-25(2,20)21)10-17(14)16(19)23-11-12-6-4-3-5-7-12/h3-7,13-14H,8-11H2,1-2H3/t13-,14-/m0/s1
InChIKeyWTWXGQLIRODVAK-KBPBESRZSA-N
MW371.41 g/mol
LogP1.31
Rot. Bonds5

About 1-O-benzyl 2-O-methyl (2S,5S)-5-methylsulfonyloxypiperidine-1,2-dicarboxylate

1-O-benzyl 2-O-methyl (2S,5S)-5-methylsulfonyloxypiperidine-1,2-dicarboxylate (PubChem CID 11749045) has the molecular formula C16H21NO7S and a molecular weight of 371.41 g/mol. Its IUPAC name is 1-O-benzyl 2-O-methyl (2S,5S)-5-methylsulfonyloxypiperidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 2-O-methyl (2S,5S)-5-methylsulfonyloxypiperidine-1,2-dicarboxylate
PubChem CID11749045
Molecular FormulaC16H21NO7S
Molecular Weight371.41 g/mol
Exact Mass371.10
IUPAC Name1-O-benzyl 2-O-methyl (2S,5S)-5-methylsulfonyloxypiperidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1CC[C@H](OS(C)(=O)=O)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C16H21NO7S/c1-22-15(18)14-9-8-13(24-25(2,20)21)10-17(14)16(19)23-11-12-6-4-3-5-7-12/h3-7,13-14H,8-11H2,1-2H3/t13-,14-/m0/s1
InChIKeyWTWXGQLIRODVAK-KBPBESRZSA-N
XLogP1.31
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.41
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-O-benzyl 2-O-methyl 5-hydroxypiperidine-1,2-dicarboxylate
CID 14081061
1-O-[(4-methoxyphenyl)methyl] 2-O-methyl (2S,4R)-4-methylsulfonyloxypyrrolidine-1,2-dicarboxylate
CID 10572279
1-O-benzyl 2-O-ethyl (2S,5S)-5-hydroxypiperidine-1,2-dicarboxylate
CID 118193062
1-O-benzyl 2-O-ethyl (2R,5R)-5-hydroxypiperidine-1,2-dicarboxylate
CID 118193064
1-O-benzyl 2-O-methyl (2S,4R)-4-(difluoromethoxy)pyrrolidine-1,2-dicarboxylate
CID 163226380
1-O-benzyl 2-O-methyl (2S)-4-(4-methylphenyl)sulfonyloxypyrrolidine-1,2-dicarboxylate
CID 59996114
2-O-benzyl 1-O-tert-butyl (2S,4S)-4-methylsulfonyloxypyrrolidine-1,2-dicarboxylate
CID 14842658
benzyl (2R,5S)-5-methoxy-2-methylpiperidine-1-carboxylate
CID 130369185
1-O-benzyl 2-O,4-O-dimethyl (2S)-pyrrolidine-1,2,4-tricarboxylate
CID 18391513
1-O-benzyl 3-O-methyl (3R,6S)-6-acetylpiperidine-1,3-dicarboxylate
CID 86727789
1-O-benzyl 2-O-methyl 4-ethenoxypyrrolidine-1,2-dicarboxylate
CID 123446649
1-O-benzyl 2-O-methyl (2S,4S)-4-[4-(trifluoromethyl)cyclohexyl]oxypyrrolidine-1,2-dicarboxylate
CID 165147747

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 2-O-methyl (2S,5S)-5-methylsulfonyloxypiperidine-1,2-dicarboxylate?
The IUPAC name of 1-O-benzyl 2-O-methyl (2S,5S)-5-methylsulfonyloxypiperidine-1,2-dicarboxylate (CID 11749045) is 1-O-benzyl 2-O-methyl (2S,5S)-5-methylsulfonyloxypiperidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 2-O-methyl (2S,5S)-5-methylsulfonyloxypiperidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-benzyl 2-O-methyl (2S,5S)-5-methylsulfonyloxypiperidine-1,2-dicarboxylate is COC(=O)[C@@H]1CC[C@H](OS(C)(=O)=O)CN1C(=O)OCc1ccccc1.
What is the InChIKey of 1-O-benzyl 2-O-methyl (2S,5S)-5-methylsulfonyloxypiperidine-1,2-dicarboxylate?
The InChIKey is WTWXGQLIRODVAK-KBPBESRZSA-N. The full InChI is InChI=1S/C16H21NO7S/c1-22-15(18)14-9-8-13(24-25(2,20)21)10-17(14)16(19)23-11-12-6-4-3-5-7-12/h3-7,13-14H,8-11H2,1-2H3/t13-,14-/m0/s1.
What are the key properties of 1-O-benzyl 2-O-methyl (2S,5S)-5-methylsulfonyloxypiperidine-1,2-dicarboxylate?
1-O-benzyl 2-O-methyl (2S,5S)-5-methylsulfonyloxypiperidine-1,2-dicarboxylate has a molecular weight of 371.41 g/mol, XLogP of 1.31, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 2-O-methyl (2S,5S)-5-methylsulfonyloxypiperidine-1,2-dicarboxylate is sourced from PubChem (CID 11749045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).