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

C28H34FNO3 — CID 66655290

IUPACtert-butyl 3-[6-[2-(2-fluorophenyl)cyclopropyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate
SMILESCC(C)(C)OC(=O)CCN1CCC2(CC1)COc1cc(C3CC3c3ccccc3F)ccc12
InChIInChI=1S/C28H34FNO3/c1-27(2,3)33-26(31)10-13-30-14-11-28(12-15-30)18-32-25-16-19(8-9-23(25)28)21-17-22(21)20-6-4-5-7-24(20)29/h4-9,16,21-22H,10-15,17-18H2,1-3H3
InChIKeyLIDLSDVVIARRAO-UHFFFAOYSA-N
MW451.58 g/mol
LogP5.55
Rot. Bonds5

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

tert-butyl 3-[6-[2-(2-fluorophenyl)cyclopropyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate (PubChem CID 66655290) has the molecular formula C28H34FNO3 and a molecular weight of 451.58 g/mol. Its IUPAC name is tert-butyl 3-[6-[2-(2-fluorophenyl)cyclopropyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[6-[2-(2-fluorophenyl)cyclopropyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate
PubChem CID66655290
Molecular FormulaC28H34FNO3
Molecular Weight451.58 g/mol
Exact Mass451.25
IUPAC Nametert-butyl 3-[6-[2-(2-fluorophenyl)cyclopropyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate
SMILESCC(C)(C)OC(=O)CCN1CCC2(CC1)COc1cc(C3CC3c3ccccc3F)ccc12
InChIInChI=1S/C28H34FNO3/c1-27(2,3)33-26(31)10-13-30-14-11-28(12-15-30)18-32-25-16-19(8-9-23(25)28)21-17-22(21)20-6-4-5-7-24(20)29/h4-9,16,21-22H,10-15,17-18H2,1-3H3
InChIKeyLIDLSDVVIARRAO-UHFFFAOYSA-N
XLogP5.55
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.58
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[6-[2-(2-fluorophenyl)cyclopropyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate?
The IUPAC name of tert-butyl 3-[6-[2-(2-fluorophenyl)cyclopropyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate (CID 66655290) is tert-butyl 3-[6-[2-(2-fluorophenyl)cyclopropyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate.
What is the SMILES notation for tert-butyl 3-[6-[2-(2-fluorophenyl)cyclopropyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate?
The canonical SMILES for tert-butyl 3-[6-[2-(2-fluorophenyl)cyclopropyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate is CC(C)(C)OC(=O)CCN1CCC2(CC1)COc1cc(C3CC3c3ccccc3F)ccc12.
What is the InChIKey of tert-butyl 3-[6-[2-(2-fluorophenyl)cyclopropyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate?
The InChIKey is LIDLSDVVIARRAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34FNO3/c1-27(2,3)33-26(31)10-13-30-14-11-28(12-15-30)18-32-25-16-19(8-9-23(25)28)21-17-22(21)20-6-4-5-7-24(20)29/h4-9,16,21-22H,10-15,17-18H2,1-3H3.
What are the key properties of tert-butyl 3-[6-[2-(2-fluorophenyl)cyclopropyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate?
tert-butyl 3-[6-[2-(2-fluorophenyl)cyclopropyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate has a molecular weight of 451.58 g/mol, XLogP of 5.55, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[6-[2-(2-fluorophenyl)cyclopropyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate is sourced from PubChem (CID 66655290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).