tert-butyl (2'S)-2'-methyl-2-(trifluoromethyl)spiro[5,6-dihydro-4H-1-benzothiophene-7,4'-piperidine]-1'-carboxylate

C19H26F3NO2S — CID 169138551

IUPACtert-butyl (2'S)-2'-methyl-2-(trifluoromethyl)spiro[5,6-dihydro-4H-1-benzothiophene-7,4'-piperidine]-1'-carboxylate
SMILESC[C@H]1CC2(CCCc3cc(C(F)(F)F)sc32)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C19H26F3NO2S/c1-12-11-18(8-9-23(12)16(24)25-17(2,3)4)7-5-6-13-10-14(19(20,21)22)26-15(13)18/h10,12H,5-9,11H2,1-4H3/t12-,18?/m0/s1
InChIKeyHRCAGZGIHRYILF-RSXQAXDFSA-N
MW389.48 g/mol
LogP5.76
Rot. Bonds

About tert-butyl (2'S)-2'-methyl-2-(trifluoromethyl)spiro[5,6-dihydro-4H-1-benzothiophene-7,4'-piperidine]-1'-carboxylate

tert-butyl (2'S)-2'-methyl-2-(trifluoromethyl)spiro[5,6-dihydro-4H-1-benzothiophene-7,4'-piperidine]-1'-carboxylate (PubChem CID 169138551) has the molecular formula C19H26F3NO2S and a molecular weight of 389.48 g/mol. Its IUPAC name is tert-butyl (2'S)-2'-methyl-2-(trifluoromethyl)spiro[5,6-dihydro-4H-1-benzothiophene-7,4'-piperidine]-1'-carboxylate.

Molecular Properties

Compound Nametert-butyl (2'S)-2'-methyl-2-(trifluoromethyl)spiro[5,6-dihydro-4H-1-benzothiophene-7,4'-piperidine]-1'-carboxylate
PubChem CID169138551
Molecular FormulaC19H26F3NO2S
Molecular Weight389.48 g/mol
Exact Mass389.16
IUPAC Nametert-butyl (2'S)-2'-methyl-2-(trifluoromethyl)spiro[5,6-dihydro-4H-1-benzothiophene-7,4'-piperidine]-1'-carboxylate
SMILESC[C@H]1CC2(CCCc3cc(C(F)(F)F)sc32)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C19H26F3NO2S/c1-12-11-18(8-9-23(12)16(24)25-17(2,3)4)7-5-6-13-10-14(19(20,21)22)26-15(13)18/h10,12H,5-9,11H2,1-4H3/t12-,18?/m0/s1
InChIKeyHRCAGZGIHRYILF-RSXQAXDFSA-N
XLogP5.76
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.48
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (5S,9S)-9-methyl-4-oxo-8-azaspiro[4.5]decane-8-carboxylate
CID 176830182
tert-butyl (2S,4R)-2-methyl-4'-oxo-2'-(trifluoromethyl)spiro[piperidine-4,7'-thieno[2,3-c]pyran]-1-carboxylate
CID 169138622
tert-butyl 4,4-ditert-butyl-2-methylpiperidine-1-carboxylate
CID 156630485
tert-butyl (2'S)-2-iodo-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-carboxylate
CID 169140154
tert-butyl (2'S,7S)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-carboxylate
CID 169140447
tert-butyl (2S,4S)-4-hydroxy-4-(4-hydroxyphenyl)-2-methylpiperidine-1-carboxylate
CID 101245803
tert-butyl 1,10-dimethyl-5-oxo-1,4,9-triazaspiro[5.5]undecane-9-carboxylate
CID 155894383
tert-butyl 4-(3-bromophenyl)-4-hydroxy-2-methylpiperidine-1-carboxylate
CID 166008850
tert-butyl (2S,4S)-4-hydroxy-4-(6-methoxy-1-benzothiophen-2-yl)-2-methylpiperidine-1-carboxylate
CID 129391488
tert-butyl (5R,7S)-7-methyl-2,2-dioxo-2λ6-thia-1,8-diazaspiro[4.5]decane-8-carboxylate
CID 70169773
tert-butyl 4-(aminomethyl)-4-hydroxy-2-methylpiperidine-1-carboxylate
CID 83851170
tert-butyl 4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-4-hydroxy-2-methylpiperidine-1-carboxylate
CID 172783683

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2'S)-2'-methyl-2-(trifluoromethyl)spiro[5,6-dihydro-4H-1-benzothiophene-7,4'-piperidine]-1'-carboxylate?
The IUPAC name of tert-butyl (2'S)-2'-methyl-2-(trifluoromethyl)spiro[5,6-dihydro-4H-1-benzothiophene-7,4'-piperidine]-1'-carboxylate (CID 169138551) is tert-butyl (2'S)-2'-methyl-2-(trifluoromethyl)spiro[5,6-dihydro-4H-1-benzothiophene-7,4'-piperidine]-1'-carboxylate.
What is the SMILES notation for tert-butyl (2'S)-2'-methyl-2-(trifluoromethyl)spiro[5,6-dihydro-4H-1-benzothiophene-7,4'-piperidine]-1'-carboxylate?
The canonical SMILES for tert-butyl (2'S)-2'-methyl-2-(trifluoromethyl)spiro[5,6-dihydro-4H-1-benzothiophene-7,4'-piperidine]-1'-carboxylate is C[C@H]1CC2(CCCc3cc(C(F)(F)F)sc32)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2'S)-2'-methyl-2-(trifluoromethyl)spiro[5,6-dihydro-4H-1-benzothiophene-7,4'-piperidine]-1'-carboxylate?
The InChIKey is HRCAGZGIHRYILF-RSXQAXDFSA-N. The full InChI is InChI=1S/C19H26F3NO2S/c1-12-11-18(8-9-23(12)16(24)25-17(2,3)4)7-5-6-13-10-14(19(20,21)22)26-15(13)18/h10,12H,5-9,11H2,1-4H3/t12-,18?/m0/s1.
What are the key properties of tert-butyl (2'S)-2'-methyl-2-(trifluoromethyl)spiro[5,6-dihydro-4H-1-benzothiophene-7,4'-piperidine]-1'-carboxylate?
tert-butyl (2'S)-2'-methyl-2-(trifluoromethyl)spiro[5,6-dihydro-4H-1-benzothiophene-7,4'-piperidine]-1'-carboxylate has a molecular weight of 389.48 g/mol, XLogP of 5.76, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2'S)-2'-methyl-2-(trifluoromethyl)spiro[5,6-dihydro-4H-1-benzothiophene-7,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 169138551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).