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

C29H38FNO3S — CID 66655471

IUPACtert-butyl 3-[6-[(2-fluoro-6-propan-2-ylphenyl)methylsulfanyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate
SMILESCC(C)c1cccc(F)c1CSc1ccc2c(c1)OCC21CCN(CCC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C29H38FNO3S/c1-20(2)22-7-6-8-25(30)23(22)18-35-21-9-10-24-26(17-21)33-19-29(24)12-15-31(16-13-29)14-11-27(32)34-28(3,4)5/h6-10,17,20H,11-16,18-19H2,1-5H3
InChIKeyQNDORDCNLOQODR-UHFFFAOYSA-N
MW499.69 g/mol
LogP6.70
Rot. Bonds7

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

tert-butyl 3-[6-[(2-fluoro-6-propan-2-ylphenyl)methylsulfanyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate (PubChem CID 66655471) has the molecular formula C29H38FNO3S and a molecular weight of 499.69 g/mol. Its IUPAC name is tert-butyl 3-[6-[(2-fluoro-6-propan-2-ylphenyl)methylsulfanyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[6-[(2-fluoro-6-propan-2-ylphenyl)methylsulfanyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate
PubChem CID66655471
Molecular FormulaC29H38FNO3S
Molecular Weight499.69 g/mol
Exact Mass499.26
IUPAC Nametert-butyl 3-[6-[(2-fluoro-6-propan-2-ylphenyl)methylsulfanyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate
SMILESCC(C)c1cccc(F)c1CSc1ccc2c(c1)OCC21CCN(CCC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C29H38FNO3S/c1-20(2)22-7-6-8-25(30)23(22)18-35-21-9-10-24-26(17-21)33-19-29(24)12-15-31(16-13-29)14-11-27(32)34-28(3,4)5/h6-10,17,20H,11-16,18-19H2,1-5H3
InChIKeyQNDORDCNLOQODR-UHFFFAOYSA-N
XLogP6.70
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.69
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[6-[(2-chloro-6-ethylphenyl)methylsulfanyl]-7-fluorospiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid
CID 56599299
3-[6-[(2-chloro-6-ethylphenyl)methylsulfanyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;hydrochloride
CID 89713031
3-[6-[(2-chloro-6-ethylphenyl)methylsulfanyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid
CID 66655236
3-[6-[(2-chloro-6-cyclopropylphenyl)methylsulfanyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid
CID 66655086
3-[6-[(2,6-dichlorophenyl)methylsulfanyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-2-methylpropanoic acid
CID 66655360
3-[6-[(2-fluoro-6-propan-2-ylphenyl)methylsulfanyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid
CID 66653191
tert-butyl 3-[6-[(2-cyclopropyl-6-fluorophenyl)methylsulfanyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate
CID 66655215
3-[6-[(2-cyclopropyl-6-fluorophenyl)methylsulfanyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid
CID 66655601
3-(7-fluoro-6-pentylsulfanylspiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl)propanoic acid
CID 66655604
tert-butyl 7-(3-fluoro-5-propan-2-yloxyphenyl)sulfanyl-3,4,4a,9a-tetrahydro-1H-[1]benzofuro[2,3-c]pyridine-2-carboxylate
CID 67324046
tert-butyl 7-(3-fluorophenyl)sulfanyl-3,4,4a,9a-tetrahydro-1H-[1]benzofuro[2,3-c]pyridine-2-carboxylate
CID 67326008
3-[6-[(2,6-dichlorophenyl)methylsulfanyl]-7-fluorospiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid
CID 68084269

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[6-[(2-fluoro-6-propan-2-ylphenyl)methylsulfanyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate?
The IUPAC name of tert-butyl 3-[6-[(2-fluoro-6-propan-2-ylphenyl)methylsulfanyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate (CID 66655471) is tert-butyl 3-[6-[(2-fluoro-6-propan-2-ylphenyl)methylsulfanyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate.
What is the SMILES notation for tert-butyl 3-[6-[(2-fluoro-6-propan-2-ylphenyl)methylsulfanyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate?
The canonical SMILES for tert-butyl 3-[6-[(2-fluoro-6-propan-2-ylphenyl)methylsulfanyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate is CC(C)c1cccc(F)c1CSc1ccc2c(c1)OCC21CCN(CCC(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 3-[6-[(2-fluoro-6-propan-2-ylphenyl)methylsulfanyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate?
The InChIKey is QNDORDCNLOQODR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38FNO3S/c1-20(2)22-7-6-8-25(30)23(22)18-35-21-9-10-24-26(17-21)33-19-29(24)12-15-31(16-13-29)14-11-27(32)34-28(3,4)5/h6-10,17,20H,11-16,18-19H2,1-5H3.
What are the key properties of tert-butyl 3-[6-[(2-fluoro-6-propan-2-ylphenyl)methylsulfanyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate?
tert-butyl 3-[6-[(2-fluoro-6-propan-2-ylphenyl)methylsulfanyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate has a molecular weight of 499.69 g/mol, XLogP of 6.70, 7 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-fluoro-6-propan-2-ylphenyl)methylsulfanyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate is sourced from PubChem (CID 66655471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).