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

C28H36FNO4 — CID 66655047

IUPACtert-butyl 3-[6-[3-(2-fluorophenyl)propoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate
SMILESCC(C)(C)OC(=O)CCN1CCC2(CC1)COc1cc(OCCCc3ccccc3F)ccc12
InChIInChI=1S/C28H36FNO4/c1-27(2,3)34-26(31)12-15-30-16-13-28(14-17-30)20-33-25-19-22(10-11-23(25)28)32-18-6-8-21-7-4-5-9-24(21)29/h4-5,7,9-11,19H,6,8,12-18,20H2,1-3H3
InChIKeyKBRFUWKBMOVHGO-UHFFFAOYSA-N
MW469.60 g/mol
LogP5.30
Rot. Bonds8

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

tert-butyl 3-[6-[3-(2-fluorophenyl)propoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate (PubChem CID 66655047) has the molecular formula C28H36FNO4 and a molecular weight of 469.60 g/mol. Its IUPAC name is tert-butyl 3-[6-[3-(2-fluorophenyl)propoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[6-[3-(2-fluorophenyl)propoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate
PubChem CID66655047
Molecular FormulaC28H36FNO4
Molecular Weight469.60 g/mol
Exact Mass469.26
IUPAC Nametert-butyl 3-[6-[3-(2-fluorophenyl)propoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate
SMILESCC(C)(C)OC(=O)CCN1CCC2(CC1)COc1cc(OCCCc3ccccc3F)ccc12
InChIInChI=1S/C28H36FNO4/c1-27(2,3)34-26(31)12-15-30-16-13-28(14-17-30)20-33-25-19-22(10-11-23(25)28)32-18-6-8-21-7-4-5-9-24(21)29/h4-5,7,9-11,19H,6,8,12-18,20H2,1-3H3
InChIKeyKBRFUWKBMOVHGO-UHFFFAOYSA-N
XLogP5.30
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.60
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[6-[3-(2-fluorophenyl)propoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate?
The IUPAC name of tert-butyl 3-[6-[3-(2-fluorophenyl)propoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate (CID 66655047) is tert-butyl 3-[6-[3-(2-fluorophenyl)propoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate.
What is the SMILES notation for tert-butyl 3-[6-[3-(2-fluorophenyl)propoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate?
The canonical SMILES for tert-butyl 3-[6-[3-(2-fluorophenyl)propoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate is CC(C)(C)OC(=O)CCN1CCC2(CC1)COc1cc(OCCCc3ccccc3F)ccc12.
What is the InChIKey of tert-butyl 3-[6-[3-(2-fluorophenyl)propoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate?
The InChIKey is KBRFUWKBMOVHGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36FNO4/c1-27(2,3)34-26(31)12-15-30-16-13-28(14-17-30)20-33-25-19-22(10-11-23(25)28)32-18-6-8-21-7-4-5-9-24(21)29/h4-5,7,9-11,19H,6,8,12-18,20H2,1-3H3.
What are the key properties of tert-butyl 3-[6-[3-(2-fluorophenyl)propoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate?
tert-butyl 3-[6-[3-(2-fluorophenyl)propoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate has a molecular weight of 469.60 g/mol, XLogP of 5.30, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[6-[3-(2-fluorophenyl)propoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate is sourced from PubChem (CID 66655047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).