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

C29H39NO4 — CID 66655580

IUPACtert-butyl 3-[6-[(2-propan-2-ylphenyl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate
SMILESCC(C)c1ccccc1COc1ccc2c(c1)OCC21CCN(CCC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C29H39NO4/c1-21(2)24-9-7-6-8-22(24)19-32-23-10-11-25-26(18-23)33-20-29(25)13-16-30(17-14-29)15-12-27(31)34-28(3,4)5/h6-11,18,21H,12-17,19-20H2,1-5H3
InChIKeyLVGBZXTYFOIDSD-UHFFFAOYSA-N
MW465.63 g/mol
LogP5.85
Rot. Bonds7

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

tert-butyl 3-[6-[(2-propan-2-ylphenyl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate (PubChem CID 66655580) has the molecular formula C29H39NO4 and a molecular weight of 465.63 g/mol. Its IUPAC name is tert-butyl 3-[6-[(2-propan-2-ylphenyl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[6-[(2-propan-2-ylphenyl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate
PubChem CID66655580
Molecular FormulaC29H39NO4
Molecular Weight465.63 g/mol
Exact Mass465.29
IUPAC Nametert-butyl 3-[6-[(2-propan-2-ylphenyl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate
SMILESCC(C)c1ccccc1COc1ccc2c(c1)OCC21CCN(CCC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C29H39NO4/c1-21(2)24-9-7-6-8-22(24)19-32-23-10-11-25-26(18-23)33-20-29(25)13-16-30(17-14-29)15-12-27(31)34-28(3,4)5/h6-11,18,21H,12-17,19-20H2,1-5H3
InChIKeyLVGBZXTYFOIDSD-UHFFFAOYSA-N
XLogP5.85
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.63
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 3-[6-[(2-propan-2-ylphenyl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[6-[(2-propan-2-ylphenyl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate?
The IUPAC name of tert-butyl 3-[6-[(2-propan-2-ylphenyl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate (CID 66655580) is tert-butyl 3-[6-[(2-propan-2-ylphenyl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate.
What is the SMILES notation for tert-butyl 3-[6-[(2-propan-2-ylphenyl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate?
The canonical SMILES for tert-butyl 3-[6-[(2-propan-2-ylphenyl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate is CC(C)c1ccccc1COc1ccc2c(c1)OCC21CCN(CCC(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 3-[6-[(2-propan-2-ylphenyl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate?
The InChIKey is LVGBZXTYFOIDSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39NO4/c1-21(2)24-9-7-6-8-22(24)19-32-23-10-11-25-26(18-23)33-20-29(25)13-16-30(17-14-29)15-12-27(31)34-28(3,4)5/h6-11,18,21H,12-17,19-20H2,1-5H3.
What are the key properties of tert-butyl 3-[6-[(2-propan-2-ylphenyl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate?
tert-butyl 3-[6-[(2-propan-2-ylphenyl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate has a molecular weight of 465.63 g/mol, XLogP of 5.85, 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-propan-2-ylphenyl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate is sourced from PubChem (CID 66655580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).