tert-butyl 3-[6-[2-(2-fluorophenyl)ethoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate

C27H34FNO4 — CID 66656248

IUPACtert-butyl 3-[6-[2-(2-fluorophenyl)ethoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate
SMILESCC(C)(C)OC(=O)CCN1CCC2(CC1)COc1cc(OCCc3ccccc3F)ccc12
InChIInChI=1S/C27H34FNO4/c1-26(2,3)33-25(30)10-14-29-15-12-27(13-16-29)19-32-24-18-21(8-9-22(24)27)31-17-11-20-6-4-5-7-23(20)28/h4-9,18H,10-17,19H2,1-3H3
InChIKeyDSOYSMVWFKKJHM-UHFFFAOYSA-N
MW455.57 g/mol
LogP4.91
Rot. Bonds7

About tert-butyl 3-[6-[2-(2-fluorophenyl)ethoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate

tert-butyl 3-[6-[2-(2-fluorophenyl)ethoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate (PubChem CID 66656248) has the molecular formula C27H34FNO4 and a molecular weight of 455.57 g/mol. Its IUPAC name is tert-butyl 3-[6-[2-(2-fluorophenyl)ethoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[6-[2-(2-fluorophenyl)ethoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate
PubChem CID66656248
Molecular FormulaC27H34FNO4
Molecular Weight455.57 g/mol
Exact Mass455.25
IUPAC Nametert-butyl 3-[6-[2-(2-fluorophenyl)ethoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate
SMILESCC(C)(C)OC(=O)CCN1CCC2(CC1)COc1cc(OCCc3ccccc3F)ccc12
InChIInChI=1S/C27H34FNO4/c1-26(2,3)33-25(30)10-14-29-15-12-27(13-16-29)19-32-24-18-21(8-9-22(24)27)31-17-11-20-6-4-5-7-23(20)28/h4-9,18H,10-17,19H2,1-3H3
InChIKeyDSOYSMVWFKKJHM-UHFFFAOYSA-N
XLogP4.91
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.57
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[6-[2-(2-fluorophenyl)ethoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate?
The IUPAC name of tert-butyl 3-[6-[2-(2-fluorophenyl)ethoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate (CID 66656248) is tert-butyl 3-[6-[2-(2-fluorophenyl)ethoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate.
What is the SMILES notation for tert-butyl 3-[6-[2-(2-fluorophenyl)ethoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate?
The canonical SMILES for tert-butyl 3-[6-[2-(2-fluorophenyl)ethoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate is CC(C)(C)OC(=O)CCN1CCC2(CC1)COc1cc(OCCc3ccccc3F)ccc12.
What is the InChIKey of tert-butyl 3-[6-[2-(2-fluorophenyl)ethoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate?
The InChIKey is DSOYSMVWFKKJHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34FNO4/c1-26(2,3)33-25(30)10-14-29-15-12-27(13-16-29)19-32-24-18-21(8-9-22(24)27)31-17-11-20-6-4-5-7-23(20)28/h4-9,18H,10-17,19H2,1-3H3.
What are the key properties of tert-butyl 3-[6-[2-(2-fluorophenyl)ethoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate?
tert-butyl 3-[6-[2-(2-fluorophenyl)ethoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate has a molecular weight of 455.57 g/mol, XLogP of 4.91, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[6-[2-(2-fluorophenyl)ethoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate is sourced from PubChem (CID 66656248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).