tert-butyl 6-[dihydroxy(trifluoromethyl)-λ4-sulfanyl]oxy-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate

C12H20F3NO5S — CID 169114998

IUPACtert-butyl 6-[dihydroxy(trifluoromethyl)-λ4-sulfanyl]oxy-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate
SMILESCC1CC=C(OS(O)(O)C(F)(F)F)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C12H20F3NO5S/c1-8-5-6-9(21-22(18,19)12(13,14)15)16(7-8)10(17)20-11(2,3)4/h6,8,18-19H,5,7H2,1-4H3
InChIKeyRZXWBRVAJHKECO-UHFFFAOYSA-N
MW347.36 g/mol
LogP4.31
Rot. Bonds2

About tert-butyl 6-[dihydroxy(trifluoromethyl)-λ4-sulfanyl]oxy-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate

tert-butyl 6-[dihydroxy(trifluoromethyl)-λ4-sulfanyl]oxy-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate (PubChem CID 169114998) has the molecular formula C12H20F3NO5S and a molecular weight of 347.36 g/mol. Its IUPAC name is tert-butyl 6-[dihydroxy(trifluoromethyl)-λ4-sulfanyl]oxy-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[dihydroxy(trifluoromethyl)-λ4-sulfanyl]oxy-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate
PubChem CID169114998
Molecular FormulaC12H20F3NO5S
Molecular Weight347.36 g/mol
Exact Mass347.10
IUPAC Nametert-butyl 6-[dihydroxy(trifluoromethyl)-λ4-sulfanyl]oxy-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate
SMILESCC1CC=C(OS(O)(O)C(F)(F)F)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C12H20F3NO5S/c1-8-5-6-9(21-22(18,19)12(13,14)15)16(7-8)10(17)20-11(2,3)4/h6,8,18-19H,5,7H2,1-4H3
InChIKeyRZXWBRVAJHKECO-UHFFFAOYSA-N
XLogP4.31
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.36
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 3-methyl-6-(4-methylphenyl)-3,4-dihydro-2H-pyridine-1-carboxylate
CID 169113845
tert-butyl 3-methyl-6-[6-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-2H-pyridine-1-carboxylate
CID 164753101
tert-butyl 3-methyl-6-pyrimidin-5-yl-3,4-dihydro-2H-pyridine-1-carboxylate
CID 164751953
tert-butyl (3S)-6-(4,4-difluorocyclohexen-1-yl)-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate
CID 169113410
tert-butyl 3-methyl-6-(1-methylpyrazol-3-yl)-3,4-dihydro-2H-pyridine-1-carboxylate
CID 169114465
tert-butyl 3-methyl-6-[6-methyl-2-(trifluoromethyl)-1,3-benzothiazol-5-yl]-3,4-dihydro-2H-pyridine-1-carboxylate
CID 167033838
tert-butyl (3S)-6-[4-[2-(dimethylamino)ethyl]phenyl]-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate;tert-butyl (3S)-3-methyl-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate;N,N-dimethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanamine
CID 165029651
tert-butyl (3S)-6-(5-chloro-3-pyridinyl)-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate
CID 169114551
tert-butyl (3S)-6-(2,3-dihydro-1-benzofuran-6-yl)-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate
CID 169114261
tert-butyl 3-methyl-6-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3,4-dihydro-2H-pyridine-1-carboxylate
CID 169113338
tert-butyl 6-(1,3-benzothiazol-5-yl)-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate
CID 164753620
tert-butyl (3S)-3-methyl-6-quinolin-7-yl-3,4-dihydro-2H-pyridine-1-carboxylate
CID 169114964

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[dihydroxy(trifluoromethyl)-λ4-sulfanyl]oxy-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 6-[dihydroxy(trifluoromethyl)-λ4-sulfanyl]oxy-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate (CID 169114998) is tert-butyl 6-[dihydroxy(trifluoromethyl)-λ4-sulfanyl]oxy-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 6-[dihydroxy(trifluoromethyl)-λ4-sulfanyl]oxy-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 6-[dihydroxy(trifluoromethyl)-λ4-sulfanyl]oxy-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate is CC1CC=C(OS(O)(O)C(F)(F)F)N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 6-[dihydroxy(trifluoromethyl)-λ4-sulfanyl]oxy-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is RZXWBRVAJHKECO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3NO5S/c1-8-5-6-9(21-22(18,19)12(13,14)15)16(7-8)10(17)20-11(2,3)4/h6,8,18-19H,5,7H2,1-4H3.
What are the key properties of tert-butyl 6-[dihydroxy(trifluoromethyl)-λ4-sulfanyl]oxy-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 6-[dihydroxy(trifluoromethyl)-λ4-sulfanyl]oxy-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 347.36 g/mol, XLogP of 4.31, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[dihydroxy(trifluoromethyl)-λ4-sulfanyl]oxy-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 169114998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).