tert-butyl 3-[1'-[3-[2-(dimethylamino)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzoyl]spiro[2H-1-benzofuran-3,4'-piperidine]-5-yl]propanoate

C40H51BN2O6 — CID 160655837

IUPACtert-butyl 3-[1'-[3-[2-(dimethylamino)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzoyl]spiro[2H-1-benzofuran-3,4'-piperidine]-5-yl]propanoate
SMILESCN(C)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1-c1cccc(C(=O)N2CCC3(CC2)COc2ccc(CCC(=O)OC(C)(C)C)cc23)c1
InChIInChI=1S/C40H51BN2O6/c1-37(2,3)47-35(44)18-14-27-13-17-34-32(23-27)40(26-46-34)19-21-43(22-20-40)36(45)29-12-10-11-28(24-29)31-25-30(15-16-33(31)42(8)9)41-48-38(4,5)39(6,7)49-41/h10-13,15-17,23-25H,14,18-22,26H2,1-9H3
InChIKeyRLAOGEJFFSBECA-UHFFFAOYSA-N
MW666.67 g/mol
LogP6.56
Rot. Bonds7

About tert-butyl 3-[1'-[3-[2-(dimethylamino)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzoyl]spiro[2H-1-benzofuran-3,4'-piperidine]-5-yl]propanoate

tert-butyl 3-[1'-[3-[2-(dimethylamino)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzoyl]spiro[2H-1-benzofuran-3,4'-piperidine]-5-yl]propanoate (PubChem CID 160655837) has the molecular formula C40H51BN2O6 and a molecular weight of 666.67 g/mol. Its IUPAC name is tert-butyl 3-[1'-[3-[2-(dimethylamino)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzoyl]spiro[2H-1-benzofuran-3,4'-piperidine]-5-yl]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[1'-[3-[2-(dimethylamino)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzoyl]spiro[2H-1-benzofuran-3,4'-piperidine]-5-yl]propanoate
PubChem CID160655837
Molecular FormulaC40H51BN2O6
Molecular Weight666.67 g/mol
Exact Mass666.38
IUPAC Nametert-butyl 3-[1'-[3-[2-(dimethylamino)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzoyl]spiro[2H-1-benzofuran-3,4'-piperidine]-5-yl]propanoate
SMILESCN(C)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1-c1cccc(C(=O)N2CCC3(CC2)COc2ccc(CCC(=O)OC(C)(C)C)cc23)c1
InChIInChI=1S/C40H51BN2O6/c1-37(2,3)47-35(44)18-14-27-13-17-34-32(23-27)40(26-46-34)19-21-43(22-20-40)36(45)29-12-10-11-28(24-29)31-25-30(15-16-33(31)42(8)9)41-48-38(4,5)39(6,7)49-41/h10-13,15-17,23-25H,14,18-22,26H2,1-9H3
InChIKeyRLAOGEJFFSBECA-UHFFFAOYSA-N
XLogP6.56
TPSA77.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.67
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[1'-[3-[2-(dimethylamino)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzoyl]spiro[2H-1-benzofuran-3,4'-piperidine]-5-yl]propanoate?
The IUPAC name of tert-butyl 3-[1'-[3-[2-(dimethylamino)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzoyl]spiro[2H-1-benzofuran-3,4'-piperidine]-5-yl]propanoate (CID 160655837) is tert-butyl 3-[1'-[3-[2-(dimethylamino)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzoyl]spiro[2H-1-benzofuran-3,4'-piperidine]-5-yl]propanoate.
What is the SMILES notation for tert-butyl 3-[1'-[3-[2-(dimethylamino)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzoyl]spiro[2H-1-benzofuran-3,4'-piperidine]-5-yl]propanoate?
The canonical SMILES for tert-butyl 3-[1'-[3-[2-(dimethylamino)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzoyl]spiro[2H-1-benzofuran-3,4'-piperidine]-5-yl]propanoate is CN(C)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1-c1cccc(C(=O)N2CCC3(CC2)COc2ccc(CCC(=O)OC(C)(C)C)cc23)c1.
What is the InChIKey of tert-butyl 3-[1'-[3-[2-(dimethylamino)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzoyl]spiro[2H-1-benzofuran-3,4'-piperidine]-5-yl]propanoate?
The InChIKey is RLAOGEJFFSBECA-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H51BN2O6/c1-37(2,3)47-35(44)18-14-27-13-17-34-32(23-27)40(26-46-34)19-21-43(22-20-40)36(45)29-12-10-11-28(24-29)31-25-30(15-16-33(31)42(8)9)41-48-38(4,5)39(6,7)49-41/h10-13,15-17,23-25H,14,18-22,26H2,1-9H3.
What are the key properties of tert-butyl 3-[1'-[3-[2-(dimethylamino)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzoyl]spiro[2H-1-benzofuran-3,4'-piperidine]-5-yl]propanoate?
tert-butyl 3-[1'-[3-[2-(dimethylamino)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzoyl]spiro[2H-1-benzofuran-3,4'-piperidine]-5-yl]propanoate has a molecular weight of 666.67 g/mol, XLogP of 6.56, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[1'-[3-[2-(dimethylamino)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzoyl]spiro[2H-1-benzofuran-3,4'-piperidine]-5-yl]propanoate is sourced from PubChem (CID 160655837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).