1-O-tert-butyl 3-O-methyl 4-oxopiperidine-1,3-dicarboxylate;1-O-tert-butyl 5-O-methyl 4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate

C25H37F3N2O12S — CID 160960484

IUPAC1-O-tert-butyl 3-O-methyl 4-oxopiperidine-1,3-dicarboxylate;1-O-tert-butyl 5-O-methyl 4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate
SMILESCOC(=O)C1=C(OS(=O)(=O)C(F)(F)F)CCN(C(=O)OC(C)(C)C)C1.COC(=O)C1CN(C(=O)OC(C)(C)C)CCC1=O
InChIInChI=1S/C13H18F3NO7S.C12H19NO5/c1-12(2,3)23-11(19)17-6-5-9(8(7-17)10(18)22-4)24-25(20,21)13(14,15)16;1-12(2,3)18-11(16)13-6-5-9(14)8(7-13)10(15)17-4/h5-7H2,1-4H3;8H,5-7H2,1-4H3
InChIKeySWYGOELYOSOIQK-UHFFFAOYSA-N
MW646.63 g/mol
LogP2.91
Rot. Bonds4

About 1-O-tert-butyl 3-O-methyl 4-oxopiperidine-1,3-dicarboxylate;1-O-tert-butyl 5-O-methyl 4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate

1-O-tert-butyl 3-O-methyl 4-oxopiperidine-1,3-dicarboxylate;1-O-tert-butyl 5-O-methyl 4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate (PubChem CID 160960484) has the molecular formula C25H37F3N2O12S and a molecular weight of 646.63 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-methyl 4-oxopiperidine-1,3-dicarboxylate;1-O-tert-butyl 5-O-methyl 4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-methyl 4-oxopiperidine-1,3-dicarboxylate;1-O-tert-butyl 5-O-methyl 4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate
PubChem CID160960484
Molecular FormulaC25H37F3N2O12S
Molecular Weight646.63 g/mol
Exact Mass646.20
IUPAC Name1-O-tert-butyl 3-O-methyl 4-oxopiperidine-1,3-dicarboxylate;1-O-tert-butyl 5-O-methyl 4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate
SMILESCOC(=O)C1=C(OS(=O)(=O)C(F)(F)F)CCN(C(=O)OC(C)(C)C)C1.COC(=O)C1CN(C(=O)OC(C)(C)C)CCC1=O
InChIInChI=1S/C13H18F3NO7S.C12H19NO5/c1-12(2,3)23-11(19)17-6-5-9(8(7-17)10(18)22-4)24-25(20,21)13(14,15)16;1-12(2,3)18-11(16)13-6-5-9(14)8(7-13)10(15)17-4/h5-7H2,1-4H3;8H,5-7H2,1-4H3
InChIKeySWYGOELYOSOIQK-UHFFFAOYSA-N
XLogP2.91
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 ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 1-O-tert-butyl 3-O-methyl 4-oxopiperidine-1,3-dicarboxylate;1-O-tert-butyl 5-O-methyl 4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate with MolForge

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Related Compounds

1-O-tert-butyl 5-O-methyl 4-(trifluoromethylsulfinyloxy)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate
CID 70320254
1-O-tert-butyl 4-O-methyl (4R)-5-oxoazepane-1,4-dicarboxylate
CID 97032423
tert-butyl 4-oxo-3-(2-phenylacetyl)piperidine-1-carboxylate
CID 59333761
tert-butyl (3R)-3-methoxy-4-oxopiperidine-1-carboxylate
CID 86318470
3-O-methyl 1-O-prop-1-en-2-yl 4-oxopiperidine-1,3-dicarboxylate
CID 89026437
1-O-tert-butyl 4-O-methyl 5-methyl-3,6-dihydro-2H-pyridine-1,4-dicarboxylate
CID 139034369
methyl 1-acetyl-4-oxopiperidine-3-carboxylate
CID 14143329
5-ethoxycarbonyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 87606546
1-O-tert-butyl 2-O-methyl 5-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1,2-dicarboxylate
CID 118235782
tert-butyl 3-(cyclobutanecarbonyl)-4-oxopiperidine-1-carboxylate
CID 121435468
4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 131429193
tert-butyl 3-[2-(3-methoxyphenyl)acetyl]-4-oxopiperidine-1-carboxylate
CID 59333808

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O-methyl 4-oxopiperidine-1,3-dicarboxylate;1-O-tert-butyl 5-O-methyl 4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 3-O-methyl 4-oxopiperidine-1,3-dicarboxylate;1-O-tert-butyl 5-O-methyl 4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate (CID 160960484) is 1-O-tert-butyl 3-O-methyl 4-oxopiperidine-1,3-dicarboxylate;1-O-tert-butyl 5-O-methyl 4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 3-O-methyl 4-oxopiperidine-1,3-dicarboxylate;1-O-tert-butyl 5-O-methyl 4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 3-O-methyl 4-oxopiperidine-1,3-dicarboxylate;1-O-tert-butyl 5-O-methyl 4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate is COC(=O)C1=C(OS(=O)(=O)C(F)(F)F)CCN(C(=O)OC(C)(C)C)C1.COC(=O)C1CN(C(=O)OC(C)(C)C)CCC1=O.
What is the InChIKey of 1-O-tert-butyl 3-O-methyl 4-oxopiperidine-1,3-dicarboxylate;1-O-tert-butyl 5-O-methyl 4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate?
The InChIKey is SWYGOELYOSOIQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3NO7S.C12H19NO5/c1-12(2,3)23-11(19)17-6-5-9(8(7-17)10(18)22-4)24-25(20,21)13(14,15)16;1-12(2,3)18-11(16)13-6-5-9(14)8(7-13)10(15)17-4/h5-7H2,1-4H3;8H,5-7H2,1-4H3.
What are the key properties of 1-O-tert-butyl 3-O-methyl 4-oxopiperidine-1,3-dicarboxylate;1-O-tert-butyl 5-O-methyl 4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate?
1-O-tert-butyl 3-O-methyl 4-oxopiperidine-1,3-dicarboxylate;1-O-tert-butyl 5-O-methyl 4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate has a molecular weight of 646.63 g/mol, XLogP of 2.91, 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 3-O-methyl 4-oxopiperidine-1,3-dicarboxylate;1-O-tert-butyl 5-O-methyl 4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate is sourced from PubChem (CID 160960484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).