tert-butyl (2S,4R)-2-methyl-4'-oxo-2'-(trifluoromethyl)spiro[piperidine-4,7'-thieno[2,3-c]pyran]-1-carboxylate

C18H22F3NO4S — CID 169138622

IUPACtert-butyl (2S,4R)-2-methyl-4'-oxo-2'-(trifluoromethyl)spiro[piperidine-4,7'-thieno[2,3-c]pyran]-1-carboxylate
SMILESC[C@H]1C[C@@]2(CCN1C(=O)OC(C)(C)C)OCC(=O)c1cc(C(F)(F)F)sc12
InChIInChI=1S/C18H22F3NO4S/c1-10-8-17(5-6-22(10)15(24)26-16(2,3)4)14-11(12(23)9-25-17)7-13(27-14)18(19,20)21/h7,10H,5-6,8-9H2,1-4H3/t10-,17+/m0/s1
InChIKeyPKSARFGDXGDRLX-DYZYQPBXSA-N
MW405.44 g/mol
LogP4.59
Rot. Bonds

About tert-butyl (2S,4R)-2-methyl-4'-oxo-2'-(trifluoromethyl)spiro[piperidine-4,7'-thieno[2,3-c]pyran]-1-carboxylate

tert-butyl (2S,4R)-2-methyl-4'-oxo-2'-(trifluoromethyl)spiro[piperidine-4,7'-thieno[2,3-c]pyran]-1-carboxylate (PubChem CID 169138622) has the molecular formula C18H22F3NO4S and a molecular weight of 405.44 g/mol. Its IUPAC name is tert-butyl (2S,4R)-2-methyl-4'-oxo-2'-(trifluoromethyl)spiro[piperidine-4,7'-thieno[2,3-c]pyran]-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-2-methyl-4'-oxo-2'-(trifluoromethyl)spiro[piperidine-4,7'-thieno[2,3-c]pyran]-1-carboxylate
PubChem CID169138622
Molecular FormulaC18H22F3NO4S
Molecular Weight405.44 g/mol
Exact Mass405.12
IUPAC Nametert-butyl (2S,4R)-2-methyl-4'-oxo-2'-(trifluoromethyl)spiro[piperidine-4,7'-thieno[2,3-c]pyran]-1-carboxylate
SMILESC[C@H]1C[C@@]2(CCN1C(=O)OC(C)(C)C)OCC(=O)c1cc(C(F)(F)F)sc12
InChIInChI=1S/C18H22F3NO4S/c1-10-8-17(5-6-22(10)15(24)26-16(2,3)4)14-11(12(23)9-25-17)7-13(27-14)18(19,20)21/h7,10H,5-6,8-9H2,1-4H3/t10-,17+/m0/s1
InChIKeyPKSARFGDXGDRLX-DYZYQPBXSA-N
XLogP4.59
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.44
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (2'S)-2'-methyl-2-(trifluoromethyl)spiro[5,6-dihydro-4H-1-benzothiophene-7,4'-piperidine]-1'-carboxylate
CID 169138551
tert-butyl (2'S,7S)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-carboxylate
CID 169140447
2,2,2-trifluoro-1-[(2'S,4S,7R)-4-hydroxy-2'-methyl-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]ethanone
CID 169139591
tert-butyl (2'S,7R)-2-chloro-4-hydroxy-2',3-dimethylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-carboxylate
CID 169139496
tert-butyl (2'S)-2-iodo-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-carboxylate
CID 169140154
(Z)-2-[amino(methyl)amino]ethenamine;1-(2,2,2-trifluoroacetyl)-2'-(trifluoromethyl)spiro[piperidine-4,7'-thieno[2,3-c]pyran]-4'-one
CID 167489712
tert-butyl (2'S,7R)-2-chloro-3-formyl-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-carboxylate
CID 169139532
tert-butyl 4,4-ditert-butyl-2-methylpiperidine-1-carboxylate
CID 156630485
tert-butyl 1,10-dimethyl-5-oxo-1,4,9-triazaspiro[5.5]undecane-9-carboxylate
CID 155894383
tert-butyl (2'S,7R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(hydroxymethyl)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-carboxylate
CID 174103830
tert-butyl (2R,2'S)-2'-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate
CID 178144930
tert-butyl (5S,9S)-9-methyl-4-oxo-8-azaspiro[4.5]decane-8-carboxylate
CID 176830182

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-2-methyl-4'-oxo-2'-(trifluoromethyl)spiro[piperidine-4,7'-thieno[2,3-c]pyran]-1-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-2-methyl-4'-oxo-2'-(trifluoromethyl)spiro[piperidine-4,7'-thieno[2,3-c]pyran]-1-carboxylate (CID 169138622) is tert-butyl (2S,4R)-2-methyl-4'-oxo-2'-(trifluoromethyl)spiro[piperidine-4,7'-thieno[2,3-c]pyran]-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-2-methyl-4'-oxo-2'-(trifluoromethyl)spiro[piperidine-4,7'-thieno[2,3-c]pyran]-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-2-methyl-4'-oxo-2'-(trifluoromethyl)spiro[piperidine-4,7'-thieno[2,3-c]pyran]-1-carboxylate is C[C@H]1C[C@@]2(CCN1C(=O)OC(C)(C)C)OCC(=O)c1cc(C(F)(F)F)sc12.
What is the InChIKey of tert-butyl (2S,4R)-2-methyl-4'-oxo-2'-(trifluoromethyl)spiro[piperidine-4,7'-thieno[2,3-c]pyran]-1-carboxylate?
The InChIKey is PKSARFGDXGDRLX-DYZYQPBXSA-N. The full InChI is InChI=1S/C18H22F3NO4S/c1-10-8-17(5-6-22(10)15(24)26-16(2,3)4)14-11(12(23)9-25-17)7-13(27-14)18(19,20)21/h7,10H,5-6,8-9H2,1-4H3/t10-,17+/m0/s1.
What are the key properties of tert-butyl (2S,4R)-2-methyl-4'-oxo-2'-(trifluoromethyl)spiro[piperidine-4,7'-thieno[2,3-c]pyran]-1-carboxylate?
tert-butyl (2S,4R)-2-methyl-4'-oxo-2'-(trifluoromethyl)spiro[piperidine-4,7'-thieno[2,3-c]pyran]-1-carboxylate has a molecular weight of 405.44 g/mol, XLogP of 4.59, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-2-methyl-4'-oxo-2'-(trifluoromethyl)spiro[piperidine-4,7'-thieno[2,3-c]pyran]-1-carboxylate is sourced from PubChem (CID 169138622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).