1-O-tert-butyl 2-O-methyl 4-oxopiperidine-1,2-dicarboxylate;1-O-tert-butyl 6-O-methyl 4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1,6-dicarboxylate

C25H37F3N2O12S — CID 161164468

IUPAC1-O-tert-butyl 2-O-methyl 4-oxopiperidine-1,2-dicarboxylate;1-O-tert-butyl 6-O-methyl 4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1,6-dicarboxylate
SMILESCOC(=O)C1C=C(OS(=O)(=O)C(F)(F)F)CCN1C(=O)OC(C)(C)C.COC(=O)C1CC(=O)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C13H18F3NO7S.C12H19NO5/c1-12(2,3)23-11(19)17-6-5-8(7-9(17)10(18)22-4)24-25(20,21)13(14,15)16;1-12(2,3)18-11(16)13-6-5-8(14)7-9(13)10(15)17-4/h7,9H,5-6H2,1-4H3;9H,5-7H2,1-4H3
InChIKeyUQINBWIVRRWNOO-UHFFFAOYSA-N
MW646.63 g/mol
LogP3.05
Rot. Bonds4

About 1-O-tert-butyl 2-O-methyl 4-oxopiperidine-1,2-dicarboxylate;1-O-tert-butyl 6-O-methyl 4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1,6-dicarboxylate

1-O-tert-butyl 2-O-methyl 4-oxopiperidine-1,2-dicarboxylate;1-O-tert-butyl 6-O-methyl 4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1,6-dicarboxylate (PubChem CID 161164468) has the molecular formula C25H37F3N2O12S and a molecular weight of 646.63 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl 4-oxopiperidine-1,2-dicarboxylate;1-O-tert-butyl 6-O-methyl 4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1,6-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl 4-oxopiperidine-1,2-dicarboxylate;1-O-tert-butyl 6-O-methyl 4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1,6-dicarboxylate
PubChem CID161164468
Molecular FormulaC25H37F3N2O12S
Molecular Weight646.63 g/mol
Exact Mass646.20
IUPAC Name1-O-tert-butyl 2-O-methyl 4-oxopiperidine-1,2-dicarboxylate;1-O-tert-butyl 6-O-methyl 4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1,6-dicarboxylate
SMILESCOC(=O)C1C=C(OS(=O)(=O)C(F)(F)F)CCN1C(=O)OC(C)(C)C.COC(=O)C1CC(=O)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C13H18F3NO7S.C12H19NO5/c1-12(2,3)23-11(19)17-6-5-8(7-9(17)10(18)22-4)24-25(20,21)13(14,15)16;1-12(2,3)18-11(16)13-6-5-8(14)7-9(13)10(15)17-4/h7,9H,5-6H2,1-4H3;9H,5-7H2,1-4H3
InChIKeyUQINBWIVRRWNOO-UHFFFAOYSA-N
XLogP3.05
TPSA172.12 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.63
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze 1-O-tert-butyl 2-O-methyl 4-oxopiperidine-1,2-dicarboxylate;1-O-tert-butyl 6-O-methyl 4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1,6-dicarboxylate with MolForge

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Related Compounds

1-O-tert-butyl 2-O-methyl 4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1,2-dicarboxylate
CID 90420493
1-O-tert-butyl 2-O-methyl 5-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1,2-dicarboxylate
CID 118235782
ditert-butyl (2R)-4-oxopiperidine-1,2-dicarboxylate
CID 118595373
tert-butyl 6-methyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate;tetrakis(triphenylphosphane)
CID 158789549
tert-butyl (6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 140795891
tert-butyl 2-acetyl-4-oxopiperidine-1-carboxylate
CID 77452835
1-O-tert-butyl 2-O-ethyl 4-oxopiperidine-1,2-dicarboxylate
CID 15928262
1-O-tert-butyl 2-O-methyl (2R)-4-(trifluoromethylsulfonyloxy)piperidine-1,2-dicarboxylate
CID 176761753
1-O-tert-butyl 2-O-methyl 4-(trifluoromethyl)-2,5-dihydropyrrole-1,2-dicarboxylate
CID 68729822
1-O,4-O-ditert-butyl 2-O-methyl 1,4-diazepane-1,2,4-tricarboxylate
CID 57362699
tert-butyl 2-(cyclopropanecarbonyl)-4-oxopiperidine-1-carboxylate
CID 174717068
1-O-tert-butyl 2-O-methyl (4Z)-4-(methoxymethylidene)piperidine-1,2-dicarboxylate
CID 163294572

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl 4-oxopiperidine-1,2-dicarboxylate;1-O-tert-butyl 6-O-methyl 4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1,6-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl 4-oxopiperidine-1,2-dicarboxylate;1-O-tert-butyl 6-O-methyl 4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1,6-dicarboxylate (CID 161164468) is 1-O-tert-butyl 2-O-methyl 4-oxopiperidine-1,2-dicarboxylate;1-O-tert-butyl 6-O-methyl 4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1,6-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl 4-oxopiperidine-1,2-dicarboxylate;1-O-tert-butyl 6-O-methyl 4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1,6-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl 4-oxopiperidine-1,2-dicarboxylate;1-O-tert-butyl 6-O-methyl 4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1,6-dicarboxylate is COC(=O)C1C=C(OS(=O)(=O)C(F)(F)F)CCN1C(=O)OC(C)(C)C.COC(=O)C1CC(=O)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl 4-oxopiperidine-1,2-dicarboxylate;1-O-tert-butyl 6-O-methyl 4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1,6-dicarboxylate?
The InChIKey is UQINBWIVRRWNOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3NO7S.C12H19NO5/c1-12(2,3)23-11(19)17-6-5-8(7-9(17)10(18)22-4)24-25(20,21)13(14,15)16;1-12(2,3)18-11(16)13-6-5-8(14)7-9(13)10(15)17-4/h7,9H,5-6H2,1-4H3;9H,5-7H2,1-4H3.
What are the key properties of 1-O-tert-butyl 2-O-methyl 4-oxopiperidine-1,2-dicarboxylate;1-O-tert-butyl 6-O-methyl 4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1,6-dicarboxylate?
1-O-tert-butyl 2-O-methyl 4-oxopiperidine-1,2-dicarboxylate;1-O-tert-butyl 6-O-methyl 4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1,6-dicarboxylate has a molecular weight of 646.63 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl 4-oxopiperidine-1,2-dicarboxylate;1-O-tert-butyl 6-O-methyl 4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1,6-dicarboxylate is sourced from PubChem (CID 161164468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).