tert-butyl 8-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]-2,8-diazaspiro[4.5]decane-2-carboxylate

C28H36F2N2O2S — CID 142590760

IUPACtert-butyl 8-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]-2,8-diazaspiro[4.5]decane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CCN(CCSC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)C1
InChIInChI=1S/C28H36F2N2O2S/c1-27(2,3)34-26(33)32-17-14-28(20-32)12-15-31(16-13-28)18-19-35-25(21-4-8-23(29)9-5-21)22-6-10-24(30)11-7-22/h4-11,25H,12-20H2,1-3H3
InChIKeyVAFPKVOWZZYXNN-UHFFFAOYSA-N
MW502.67 g/mol
LogP6.51
Rot. Bonds6

About tert-butyl 8-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]-2,8-diazaspiro[4.5]decane-2-carboxylate

tert-butyl 8-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]-2,8-diazaspiro[4.5]decane-2-carboxylate (PubChem CID 142590760) has the molecular formula C28H36F2N2O2S and a molecular weight of 502.67 g/mol. Its IUPAC name is tert-butyl 8-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]-2,8-diazaspiro[4.5]decane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 8-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]-2,8-diazaspiro[4.5]decane-2-carboxylate
PubChem CID142590760
Molecular FormulaC28H36F2N2O2S
Molecular Weight502.67 g/mol
Exact Mass502.25
IUPAC Nametert-butyl 8-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]-2,8-diazaspiro[4.5]decane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CCN(CCSC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)C1
InChIInChI=1S/C28H36F2N2O2S/c1-27(2,3)34-26(33)32-17-14-28(20-32)12-15-31(16-13-28)18-19-35-25(21-4-8-23(29)9-5-21)22-6-10-24(30)11-7-22/h4-11,25H,12-20H2,1-3H3
InChIKeyVAFPKVOWZZYXNN-UHFFFAOYSA-N
XLogP6.51
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.67
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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1t-Butoxycarbonyl-4-phenyl-4-[3,5-bis(trifluoromethyl) benzylsulphonyl methyl]piperidine
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1'-t-butoxycarbonylspiro[benzo[c]thiophene-1(3H),4'-piperidine]
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Tert-butyl 4-[(2-fluorophenyl)methylsulfinyl]piperidine-1-carboxylate
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1-(tert-Butoxycarbonyl)-4-(4-fluorobenzylsulfinyl)piperidine
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CID 53785514
(3R)-1-(tert-Butoxycarbonyl)-3-[(4-fluorobenzylthio)methyl]pyrrolidine
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4-(1-Phenyl-1-(3,5-difluorophenyl)-methylene)-piperidine-1-carboxylic Acid tert-butyl Ester
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CID 67689994

Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]-2,8-diazaspiro[4.5]decane-2-carboxylate?
The IUPAC name of tert-butyl 8-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]-2,8-diazaspiro[4.5]decane-2-carboxylate (CID 142590760) is tert-butyl 8-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]-2,8-diazaspiro[4.5]decane-2-carboxylate.
What is the SMILES notation for tert-butyl 8-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]-2,8-diazaspiro[4.5]decane-2-carboxylate?
The canonical SMILES for tert-butyl 8-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]-2,8-diazaspiro[4.5]decane-2-carboxylate is CC(C)(C)OC(=O)N1CCC2(CCN(CCSC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)C1.
What is the InChIKey of tert-butyl 8-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]-2,8-diazaspiro[4.5]decane-2-carboxylate?
The InChIKey is VAFPKVOWZZYXNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36F2N2O2S/c1-27(2,3)34-26(33)32-17-14-28(20-32)12-15-31(16-13-28)18-19-35-25(21-4-8-23(29)9-5-21)22-6-10-24(30)11-7-22/h4-11,25H,12-20H2,1-3H3.
What are the key properties of tert-butyl 8-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]-2,8-diazaspiro[4.5]decane-2-carboxylate?
tert-butyl 8-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]-2,8-diazaspiro[4.5]decane-2-carboxylate has a molecular weight of 502.67 g/mol, XLogP of 6.51, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 8-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]-2,8-diazaspiro[4.5]decane-2-carboxylate is sourced from PubChem (CID 142590760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).