tert-butyl (2'R)-2-chloro-4-fluoro-2'-methylspiro[5,6-dihydro-4H-1-benzothiophene-7,4'-piperidine]-1'-carboxylate

C18H25ClFNO2S — CID 169138673

IUPACtert-butyl (2'R)-2-chloro-4-fluoro-2'-methylspiro[5,6-dihydro-4H-1-benzothiophene-7,4'-piperidine]-1'-carboxylate
SMILESC[C@@H]1CC2(CCC(F)c3cc(Cl)sc32)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H25ClFNO2S/c1-11-10-18(7-8-21(11)16(22)23-17(2,3)4)6-5-13(20)12-9-14(19)24-15(12)18/h9,11,13H,5-8,10H2,1-4H3/t11-,13?,18?/m1/s1
InChIKeyYHXLQIPZXRNPNC-YCTMXLSVSA-N
MW373.92 g/mol
LogP5.86
Rot. Bonds

About tert-butyl (2'R)-2-chloro-4-fluoro-2'-methylspiro[5,6-dihydro-4H-1-benzothiophene-7,4'-piperidine]-1'-carboxylate

tert-butyl (2'R)-2-chloro-4-fluoro-2'-methylspiro[5,6-dihydro-4H-1-benzothiophene-7,4'-piperidine]-1'-carboxylate (PubChem CID 169138673) has the molecular formula C18H25ClFNO2S and a molecular weight of 373.92 g/mol. Its IUPAC name is tert-butyl (2'R)-2-chloro-4-fluoro-2'-methylspiro[5,6-dihydro-4H-1-benzothiophene-7,4'-piperidine]-1'-carboxylate.

Molecular Properties

Compound Nametert-butyl (2'R)-2-chloro-4-fluoro-2'-methylspiro[5,6-dihydro-4H-1-benzothiophene-7,4'-piperidine]-1'-carboxylate
PubChem CID169138673
Molecular FormulaC18H25ClFNO2S
Molecular Weight373.92 g/mol
Exact Mass373.13
IUPAC Nametert-butyl (2'R)-2-chloro-4-fluoro-2'-methylspiro[5,6-dihydro-4H-1-benzothiophene-7,4'-piperidine]-1'-carboxylate
SMILESC[C@@H]1CC2(CCC(F)c3cc(Cl)sc32)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H25ClFNO2S/c1-11-10-18(7-8-21(11)16(22)23-17(2,3)4)6-5-13(20)12-9-14(19)24-15(12)18/h9,11,13H,5-8,10H2,1-4H3/t11-,13?,18?/m1/s1
InChIKeyYHXLQIPZXRNPNC-YCTMXLSVSA-N
XLogP5.86
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.92
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2'R)-2-chloro-4-fluoro-2'-methylspiro[5,6-dihydro-4H-1-benzothiophene-7,4'-piperidine]-1'-carboxylate?
The IUPAC name of tert-butyl (2'R)-2-chloro-4-fluoro-2'-methylspiro[5,6-dihydro-4H-1-benzothiophene-7,4'-piperidine]-1'-carboxylate (CID 169138673) is tert-butyl (2'R)-2-chloro-4-fluoro-2'-methylspiro[5,6-dihydro-4H-1-benzothiophene-7,4'-piperidine]-1'-carboxylate.
What is the SMILES notation for tert-butyl (2'R)-2-chloro-4-fluoro-2'-methylspiro[5,6-dihydro-4H-1-benzothiophene-7,4'-piperidine]-1'-carboxylate?
The canonical SMILES for tert-butyl (2'R)-2-chloro-4-fluoro-2'-methylspiro[5,6-dihydro-4H-1-benzothiophene-7,4'-piperidine]-1'-carboxylate is C[C@@H]1CC2(CCC(F)c3cc(Cl)sc32)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2'R)-2-chloro-4-fluoro-2'-methylspiro[5,6-dihydro-4H-1-benzothiophene-7,4'-piperidine]-1'-carboxylate?
The InChIKey is YHXLQIPZXRNPNC-YCTMXLSVSA-N. The full InChI is InChI=1S/C18H25ClFNO2S/c1-11-10-18(7-8-21(11)16(22)23-17(2,3)4)6-5-13(20)12-9-14(19)24-15(12)18/h9,11,13H,5-8,10H2,1-4H3/t11-,13?,18?/m1/s1.
What are the key properties of tert-butyl (2'R)-2-chloro-4-fluoro-2'-methylspiro[5,6-dihydro-4H-1-benzothiophene-7,4'-piperidine]-1'-carboxylate?
tert-butyl (2'R)-2-chloro-4-fluoro-2'-methylspiro[5,6-dihydro-4H-1-benzothiophene-7,4'-piperidine]-1'-carboxylate has a molecular weight of 373.92 g/mol, XLogP of 5.86, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2'R)-2-chloro-4-fluoro-2'-methylspiro[5,6-dihydro-4H-1-benzothiophene-7,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 169138673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).