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

C28H35NO4 — CID 66655345

IUPACtert-butyl 3-[6-[(E)-3-phenylprop-2-enoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate
SMILESCC(C)(C)OC(=O)CCN1CCC2(CC1)COc1cc(OC/C=C/c3ccccc3)ccc12
InChIInChI=1S/C28H35NO4/c1-27(2,3)33-26(30)13-16-29-17-14-28(15-18-29)21-32-25-20-23(11-12-24(25)28)31-19-7-10-22-8-5-4-6-9-22/h4-12,20H,13-19,21H2,1-3H3/b10-7+
InChIKeyVZIPXOFBJSUFLM-JXMROGBWSA-N
MW449.59 g/mol
LogP5.24
Rot. Bonds7

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

tert-butyl 3-[6-[(E)-3-phenylprop-2-enoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate (PubChem CID 66655345) has the molecular formula C28H35NO4 and a molecular weight of 449.59 g/mol. Its IUPAC name is tert-butyl 3-[6-[(E)-3-phenylprop-2-enoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[6-[(E)-3-phenylprop-2-enoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate
PubChem CID66655345
Molecular FormulaC28H35NO4
Molecular Weight449.59 g/mol
Exact Mass449.26
IUPAC Nametert-butyl 3-[6-[(E)-3-phenylprop-2-enoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate
SMILESCC(C)(C)OC(=O)CCN1CCC2(CC1)COc1cc(OC/C=C/c3ccccc3)ccc12
InChIInChI=1S/C28H35NO4/c1-27(2,3)33-26(30)13-16-29-17-14-28(15-18-29)21-32-25-20-23(11-12-24(25)28)31-19-7-10-22-8-5-4-6-9-22/h4-12,20H,13-19,21H2,1-3H3/b10-7+
InChIKeyVZIPXOFBJSUFLM-JXMROGBWSA-N
XLogP5.24
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.59
LogP ≤ 55.24
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-[(E)-3-phenylprop-2-enoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate?
The IUPAC name of tert-butyl 3-[6-[(E)-3-phenylprop-2-enoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate (CID 66655345) is tert-butyl 3-[6-[(E)-3-phenylprop-2-enoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate.
What is the SMILES notation for tert-butyl 3-[6-[(E)-3-phenylprop-2-enoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate?
The canonical SMILES for tert-butyl 3-[6-[(E)-3-phenylprop-2-enoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate is CC(C)(C)OC(=O)CCN1CCC2(CC1)COc1cc(OC/C=C/c3ccccc3)ccc12.
What is the InChIKey of tert-butyl 3-[6-[(E)-3-phenylprop-2-enoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate?
The InChIKey is VZIPXOFBJSUFLM-JXMROGBWSA-N. The full InChI is InChI=1S/C28H35NO4/c1-27(2,3)33-26(30)13-16-29-17-14-28(15-18-29)21-32-25-20-23(11-12-24(25)28)31-19-7-10-22-8-5-4-6-9-22/h4-12,20H,13-19,21H2,1-3H3/b10-7+.
What are the key properties of tert-butyl 3-[6-[(E)-3-phenylprop-2-enoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate?
tert-butyl 3-[6-[(E)-3-phenylprop-2-enoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate has a molecular weight of 449.59 g/mol, XLogP of 5.24, 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-[(E)-3-phenylprop-2-enoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate is sourced from PubChem (CID 66655345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).