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

C28H35NO5 — CID 66655916

IUPACtert-butyl 3-[6-(2,3-dihydro-1-benzofuran-2-ylmethoxy)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate
SMILESCC(C)(C)OC(=O)CCN1CCC2(CC1)COc1cc(OCC3Cc4ccccc4O3)ccc12
InChIInChI=1S/C28H35NO5/c1-27(2,3)34-26(30)10-13-29-14-11-28(12-15-29)19-32-25-17-21(8-9-23(25)28)31-18-22-16-20-6-4-5-7-24(20)33-22/h4-9,17,22H,10-16,18-19H2,1-3H3
InChIKeyOCQXGYXOLQNXLA-UHFFFAOYSA-N
MW465.59 g/mol
LogP4.53
Rot. Bonds6

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

tert-butyl 3-[6-(2,3-dihydro-1-benzofuran-2-ylmethoxy)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate (PubChem CID 66655916) has the molecular formula C28H35NO5 and a molecular weight of 465.59 g/mol. Its IUPAC name is tert-butyl 3-[6-(2,3-dihydro-1-benzofuran-2-ylmethoxy)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[6-(2,3-dihydro-1-benzofuran-2-ylmethoxy)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate
PubChem CID66655916
Molecular FormulaC28H35NO5
Molecular Weight465.59 g/mol
Exact Mass465.25
IUPAC Nametert-butyl 3-[6-(2,3-dihydro-1-benzofuran-2-ylmethoxy)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate
SMILESCC(C)(C)OC(=O)CCN1CCC2(CC1)COc1cc(OCC3Cc4ccccc4O3)ccc12
InChIInChI=1S/C28H35NO5/c1-27(2,3)34-26(30)10-13-29-14-11-28(12-15-29)19-32-25-17-21(8-9-23(25)28)31-18-22-16-20-6-4-5-7-24(20)33-22/h4-9,17,22H,10-16,18-19H2,1-3H3
InChIKeyOCQXGYXOLQNXLA-UHFFFAOYSA-N
XLogP4.53
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.59
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[6-(2,3-dihydro-1-benzofuran-2-ylmethoxy)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate?
The IUPAC name of tert-butyl 3-[6-(2,3-dihydro-1-benzofuran-2-ylmethoxy)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate (CID 66655916) is tert-butyl 3-[6-(2,3-dihydro-1-benzofuran-2-ylmethoxy)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate.
What is the SMILES notation for tert-butyl 3-[6-(2,3-dihydro-1-benzofuran-2-ylmethoxy)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate?
The canonical SMILES for tert-butyl 3-[6-(2,3-dihydro-1-benzofuran-2-ylmethoxy)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate is CC(C)(C)OC(=O)CCN1CCC2(CC1)COc1cc(OCC3Cc4ccccc4O3)ccc12.
What is the InChIKey of tert-butyl 3-[6-(2,3-dihydro-1-benzofuran-2-ylmethoxy)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate?
The InChIKey is OCQXGYXOLQNXLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35NO5/c1-27(2,3)34-26(30)10-13-29-14-11-28(12-15-29)19-32-25-17-21(8-9-23(25)28)31-18-22-16-20-6-4-5-7-24(20)33-22/h4-9,17,22H,10-16,18-19H2,1-3H3.
What are the key properties of tert-butyl 3-[6-(2,3-dihydro-1-benzofuran-2-ylmethoxy)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate?
tert-butyl 3-[6-(2,3-dihydro-1-benzofuran-2-ylmethoxy)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate has a molecular weight of 465.59 g/mol, XLogP of 4.53, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[6-(2,3-dihydro-1-benzofuran-2-ylmethoxy)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate is sourced from PubChem (CID 66655916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).