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

C29H35NO4 — CID 66656066

IUPACtert-butyl 3-[6-(2-phenylcyclopropanecarbonyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate
SMILESCC(C)(C)OC(=O)CCN1CCC2(CC1)COc1cc(C(=O)C3CC3c3ccccc3)ccc12
InChIInChI=1S/C29H35NO4/c1-28(2,3)34-26(31)11-14-30-15-12-29(13-16-30)19-33-25-17-21(9-10-24(25)29)27(32)23-18-22(23)20-7-5-4-6-8-20/h4-10,17,22-23H,11-16,18-19H2,1-3H3
InChIKeyOEMCPCGGYWTULP-UHFFFAOYSA-N
MW461.60 g/mol
LogP5.13
Rot. Bonds6

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

tert-butyl 3-[6-(2-phenylcyclopropanecarbonyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate (PubChem CID 66656066) has the molecular formula C29H35NO4 and a molecular weight of 461.60 g/mol. Its IUPAC name is tert-butyl 3-[6-(2-phenylcyclopropanecarbonyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[6-(2-phenylcyclopropanecarbonyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate
PubChem CID66656066
Molecular FormulaC29H35NO4
Molecular Weight461.60 g/mol
Exact Mass461.26
IUPAC Nametert-butyl 3-[6-(2-phenylcyclopropanecarbonyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate
SMILESCC(C)(C)OC(=O)CCN1CCC2(CC1)COc1cc(C(=O)C3CC3c3ccccc3)ccc12
InChIInChI=1S/C29H35NO4/c1-28(2,3)34-26(31)11-14-30-15-12-29(13-16-30)19-33-25-17-21(9-10-24(25)29)27(32)23-18-22(23)20-7-5-4-6-8-20/h4-10,17,22-23H,11-16,18-19H2,1-3H3
InChIKeyOEMCPCGGYWTULP-UHFFFAOYSA-N
XLogP5.13
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.60
LogP ≤ 55.13
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-(2-phenylcyclopropanecarbonyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate?
The IUPAC name of tert-butyl 3-[6-(2-phenylcyclopropanecarbonyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate (CID 66656066) is tert-butyl 3-[6-(2-phenylcyclopropanecarbonyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate.
What is the SMILES notation for tert-butyl 3-[6-(2-phenylcyclopropanecarbonyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate?
The canonical SMILES for tert-butyl 3-[6-(2-phenylcyclopropanecarbonyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate is CC(C)(C)OC(=O)CCN1CCC2(CC1)COc1cc(C(=O)C3CC3c3ccccc3)ccc12.
What is the InChIKey of tert-butyl 3-[6-(2-phenylcyclopropanecarbonyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate?
The InChIKey is OEMCPCGGYWTULP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35NO4/c1-28(2,3)34-26(31)11-14-30-15-12-29(13-16-30)19-33-25-17-21(9-10-24(25)29)27(32)23-18-22(23)20-7-5-4-6-8-20/h4-10,17,22-23H,11-16,18-19H2,1-3H3.
What are the key properties of tert-butyl 3-[6-(2-phenylcyclopropanecarbonyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate?
tert-butyl 3-[6-(2-phenylcyclopropanecarbonyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate has a molecular weight of 461.60 g/mol, XLogP of 5.13, 6 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-phenylcyclopropanecarbonyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate is sourced from PubChem (CID 66656066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).