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

C27H35NO3S — CID 150876990

IUPACbutyl 3-[6-[(2-methylphenyl)methylsulfanyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate
SMILESCCCCOC(=O)CCN1CCC2(CC1)COc1cc(SCc3ccccc3C)ccc12
InChIInChI=1S/C27H35NO3S/c1-3-4-17-30-26(29)11-14-28-15-12-27(13-16-28)20-31-25-18-23(9-10-24(25)27)32-19-22-8-6-5-7-21(22)2/h5-10,18H,3-4,11-17,19-20H2,1-2H3
InChIKeyKVEXFYMCHKVBEH-UHFFFAOYSA-N
MW453.65 g/mol
LogP5.75
Rot. Bonds9

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

butyl 3-[6-[(2-methylphenyl)methylsulfanyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate (PubChem CID 150876990) has the molecular formula C27H35NO3S and a molecular weight of 453.65 g/mol. Its IUPAC name is butyl 3-[6-[(2-methylphenyl)methylsulfanyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate.

Molecular Properties

Compound Namebutyl 3-[6-[(2-methylphenyl)methylsulfanyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate
PubChem CID150876990
Molecular FormulaC27H35NO3S
Molecular Weight453.65 g/mol
Exact Mass453.23
IUPAC Namebutyl 3-[6-[(2-methylphenyl)methylsulfanyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate
SMILESCCCCOC(=O)CCN1CCC2(CC1)COc1cc(SCc3ccccc3C)ccc12
InChIInChI=1S/C27H35NO3S/c1-3-4-17-30-26(29)11-14-28-15-12-27(13-16-28)20-31-25-18-23(9-10-24(25)27)32-19-22-8-6-5-7-21(22)2/h5-10,18H,3-4,11-17,19-20H2,1-2H3
InChIKeyKVEXFYMCHKVBEH-UHFFFAOYSA-N
XLogP5.75
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.65
LogP ≤ 55.75
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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Related Compounds

3-[6-[(2-methylphenyl)methylsulfanyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;hydrochloride
CID 66655010
butyl 3-[5-[(2-chloro-6-methylphenyl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate
CID 150602156
4-[6-[(2,5-dichloro-3-ethylphenyl)methylsulfanyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]butanoic acid
CID 56602191
tert-butyl 3-[6-[(4-butylthiophen-2-yl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate
CID 66655100
3-[6-(5-oxohexoxy)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid
CID 66655483
3-[6-[3-[2-(trifluoromethyl)phenyl]propoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid
CID 66655689
tert-butyl 3-[6-[(E)-2-(3-methylphenyl)ethenyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate
CID 66655822
tert-butyl 3-[6-(2,3-dihydro-1-benzofuran-2-ylmethoxy)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate
CID 66655916
tert-butyl 3-[6-(2-phenylcyclopropanecarbonyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate
CID 66656066
1'-benzyl-6-octoxyspiro[2H-1-benzofuran-3,4'-piperidine]
CID 66656173
tert-butyl 3-[6-[2-(4-fluorophenyl)ethenyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate
CID 66655411
butyl 3-(aziridin-1-yl)propanoate;methane
CID 160985577

Frequently Asked Questions

What is the IUPAC name of butyl 3-[6-[(2-methylphenyl)methylsulfanyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate?
The IUPAC name of butyl 3-[6-[(2-methylphenyl)methylsulfanyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate (CID 150876990) is butyl 3-[6-[(2-methylphenyl)methylsulfanyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate.
What is the SMILES notation for butyl 3-[6-[(2-methylphenyl)methylsulfanyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate?
The canonical SMILES for butyl 3-[6-[(2-methylphenyl)methylsulfanyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate is CCCCOC(=O)CCN1CCC2(CC1)COc1cc(SCc3ccccc3C)ccc12.
What is the InChIKey of butyl 3-[6-[(2-methylphenyl)methylsulfanyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate?
The InChIKey is KVEXFYMCHKVBEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35NO3S/c1-3-4-17-30-26(29)11-14-28-15-12-27(13-16-28)20-31-25-18-23(9-10-24(25)27)32-19-22-8-6-5-7-21(22)2/h5-10,18H,3-4,11-17,19-20H2,1-2H3.
What are the key properties of butyl 3-[6-[(2-methylphenyl)methylsulfanyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate?
butyl 3-[6-[(2-methylphenyl)methylsulfanyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate has a molecular weight of 453.65 g/mol, XLogP of 5.75, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-[6-[(2-methylphenyl)methylsulfanyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate is sourced from PubChem (CID 150876990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).