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

C13H18F3NO6S — CID 70320254

IUPAC1-O-tert-butyl 5-O-methyl 4-(trifluoromethylsulfinyloxy)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate
SMILESCOC(=O)C1=C(OS(=O)C(F)(F)F)CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H18F3NO6S/c1-12(2,3)22-11(19)17-6-5-9(8(7-17)10(18)21-4)23-24(20)13(14,15)16/h5-7H2,1-4H3
InChIKeyRVENHBKKFLYFKV-UHFFFAOYSA-N
MW373.35 g/mol
LogP2.25
Rot. Bonds3

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

1-O-tert-butyl 5-O-methyl 4-(trifluoromethylsulfinyloxy)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate (PubChem CID 70320254) has the molecular formula C13H18F3NO6S and a molecular weight of 373.35 g/mol. Its IUPAC name is 1-O-tert-butyl 5-O-methyl 4-(trifluoromethylsulfinyloxy)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 5-O-methyl 4-(trifluoromethylsulfinyloxy)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate
PubChem CID70320254
Molecular FormulaC13H18F3NO6S
Molecular Weight373.35 g/mol
Exact Mass373.08
IUPAC Name1-O-tert-butyl 5-O-methyl 4-(trifluoromethylsulfinyloxy)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate
SMILESCOC(=O)C1=C(OS(=O)C(F)(F)F)CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H18F3NO6S/c1-12(2,3)22-11(19)17-6-5-9(8(7-17)10(18)21-4)23-24(20)13(14,15)16/h5-7H2,1-4H3
InChIKeyRVENHBKKFLYFKV-UHFFFAOYSA-N
XLogP2.25
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.35
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

1-O-tert-butyl 4-O-methyl 5-methyl-3,6-dihydro-2H-pyridine-1,4-dicarboxylate
CID 139034369
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
4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 131429193
4-(methoxymethoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 150784912
1-O-tert-butyl 5-O-methyl 4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate
CID 58005628
1-O-tert-butyl 5-O-methyl 4-(3-hydroxyphenyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate
CID 58005572
1-O-tert-butyl 5-O-methyl 4-(3,4-dichlorophenyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate
CID 46855924
tert-butyl 5-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 162618656
6-O-tert-butyl 2-O-methyl 3-fluoro-5,7-dihydro-4H-thieno[2,3-c]pyridine-2,6-dicarboxylate
CID 58157620
tert-butyl 3-propan-2-ylidenepyrrolidine-1-carboxylate
CID 162764911
2-O-tert-butyl 6-O-methyl 7-hydroxy-3,4-dihydro-1H-isoquinoline-2,6-dicarboxylate
CID 152598881
2-O-tert-butyl 8-O-methyl 3,4-dihydro-1H-isoquinoline-2,8-dicarboxylate
CID 118798471

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 5-O-methyl 4-(trifluoromethylsulfinyloxy)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 5-O-methyl 4-(trifluoromethylsulfinyloxy)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate (CID 70320254) is 1-O-tert-butyl 5-O-methyl 4-(trifluoromethylsulfinyloxy)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 5-O-methyl 4-(trifluoromethylsulfinyloxy)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 5-O-methyl 4-(trifluoromethylsulfinyloxy)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate is COC(=O)C1=C(OS(=O)C(F)(F)F)CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of 1-O-tert-butyl 5-O-methyl 4-(trifluoromethylsulfinyloxy)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate?
The InChIKey is RVENHBKKFLYFKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3NO6S/c1-12(2,3)22-11(19)17-6-5-9(8(7-17)10(18)21-4)23-24(20)13(14,15)16/h5-7H2,1-4H3.
What are the key properties of 1-O-tert-butyl 5-O-methyl 4-(trifluoromethylsulfinyloxy)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate?
1-O-tert-butyl 5-O-methyl 4-(trifluoromethylsulfinyloxy)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate has a molecular weight of 373.35 g/mol, XLogP of 2.25, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 5-O-methyl 4-(trifluoromethylsulfinyloxy)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate is sourced from PubChem (CID 70320254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).