tert-butyl 2-[bis(4-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decane-7-carboxylate

C26H32F2N2O2 — CID 118962988

IUPACtert-butyl 2-[bis(4-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decane-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC2(CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)C2)C1
InChIInChI=1S/C26H32F2N2O2/c1-25(2,3)32-24(31)30-15-4-13-26(18-30)14-16-29(17-26)23(19-5-9-21(27)10-6-19)20-7-11-22(28)12-8-20/h5-12,23H,4,13-18H2,1-3H3
InChIKeyVCVHVLVFRVZJEK-UHFFFAOYSA-N
MW442.55 g/mol
LogP5.78
Rot. Bonds3

About tert-butyl 2-[bis(4-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decane-7-carboxylate

tert-butyl 2-[bis(4-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decane-7-carboxylate (PubChem CID 118962988) has the molecular formula C26H32F2N2O2 and a molecular weight of 442.55 g/mol. Its IUPAC name is tert-butyl 2-[bis(4-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decane-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[bis(4-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decane-7-carboxylate
PubChem CID118962988
Molecular FormulaC26H32F2N2O2
Molecular Weight442.55 g/mol
Exact Mass442.24
IUPAC Nametert-butyl 2-[bis(4-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decane-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC2(CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)C2)C1
InChIInChI=1S/C26H32F2N2O2/c1-25(2,3)32-24(31)30-15-4-13-26(18-30)14-16-29(17-26)23(19-5-9-21(27)10-6-19)20-7-11-22(28)12-8-20/h5-12,23H,4,13-18H2,1-3H3
InChIKeyVCVHVLVFRVZJEK-UHFFFAOYSA-N
XLogP5.78
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.55
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[bis(4-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decane-7-carboxylate?
The IUPAC name of tert-butyl 2-[bis(4-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decane-7-carboxylate (CID 118962988) is tert-butyl 2-[bis(4-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decane-7-carboxylate.
What is the SMILES notation for tert-butyl 2-[bis(4-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decane-7-carboxylate?
The canonical SMILES for tert-butyl 2-[bis(4-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decane-7-carboxylate is CC(C)(C)OC(=O)N1CCCC2(CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)C2)C1.
What is the InChIKey of tert-butyl 2-[bis(4-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decane-7-carboxylate?
The InChIKey is VCVHVLVFRVZJEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F2N2O2/c1-25(2,3)32-24(31)30-15-4-13-26(18-30)14-16-29(17-26)23(19-5-9-21(27)10-6-19)20-7-11-22(28)12-8-20/h5-12,23H,4,13-18H2,1-3H3.
What are the key properties of tert-butyl 2-[bis(4-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decane-7-carboxylate?
tert-butyl 2-[bis(4-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decane-7-carboxylate has a molecular weight of 442.55 g/mol, XLogP of 5.78, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[bis(4-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decane-7-carboxylate is sourced from PubChem (CID 118962988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).