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

C28H39NO4S — CID 66655100

IUPACtert-butyl 3-[6-[(4-butylthiophen-2-yl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate
SMILESCCCCc1csc(COc2ccc3c(c2)OCC32CCN(CCC(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C28H39NO4S/c1-5-6-7-21-16-23(34-19-21)18-31-22-8-9-24-25(17-22)32-20-28(24)11-14-29(15-12-28)13-10-26(30)33-27(2,3)4/h8-9,16-17,19H,5-7,10-15,18,20H2,1-4H3
InChIKeyOUIKGWYWAUADMK-UHFFFAOYSA-N
MW485.69 g/mol
LogP6.13
Rot. Bonds9

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

tert-butyl 3-[6-[(4-butylthiophen-2-yl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate (PubChem CID 66655100) has the molecular formula C28H39NO4S and a molecular weight of 485.69 g/mol. Its IUPAC name is tert-butyl 3-[6-[(4-butylthiophen-2-yl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[6-[(4-butylthiophen-2-yl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate
PubChem CID66655100
Molecular FormulaC28H39NO4S
Molecular Weight485.69 g/mol
Exact Mass485.26
IUPAC Nametert-butyl 3-[6-[(4-butylthiophen-2-yl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate
SMILESCCCCc1csc(COc2ccc3c(c2)OCC32CCN(CCC(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C28H39NO4S/c1-5-6-7-21-16-23(34-19-21)18-31-22-8-9-24-25(17-22)32-20-28(24)11-14-29(15-12-28)13-10-26(30)33-27(2,3)4/h8-9,16-17,19H,5-7,10-15,18,20H2,1-4H3
InChIKeyOUIKGWYWAUADMK-UHFFFAOYSA-N
XLogP6.13
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.69
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[6-[(4-butylthiophen-2-yl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate?
The IUPAC name of tert-butyl 3-[6-[(4-butylthiophen-2-yl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate (CID 66655100) is tert-butyl 3-[6-[(4-butylthiophen-2-yl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate.
What is the SMILES notation for tert-butyl 3-[6-[(4-butylthiophen-2-yl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate?
The canonical SMILES for tert-butyl 3-[6-[(4-butylthiophen-2-yl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate is CCCCc1csc(COc2ccc3c(c2)OCC32CCN(CCC(=O)OC(C)(C)C)CC2)c1.
What is the InChIKey of tert-butyl 3-[6-[(4-butylthiophen-2-yl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate?
The InChIKey is OUIKGWYWAUADMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39NO4S/c1-5-6-7-21-16-23(34-19-21)18-31-22-8-9-24-25(17-22)32-20-28(24)11-14-29(15-12-28)13-10-26(30)33-27(2,3)4/h8-9,16-17,19H,5-7,10-15,18,20H2,1-4H3.
What are the key properties of tert-butyl 3-[6-[(4-butylthiophen-2-yl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate?
tert-butyl 3-[6-[(4-butylthiophen-2-yl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate has a molecular weight of 485.69 g/mol, XLogP of 6.13, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[6-[(4-butylthiophen-2-yl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate is sourced from PubChem (CID 66655100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).