tert-butyl 9-[bis(4-fluorophenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxylate

C26H32F2N2O3 — CID 130404428

IUPACtert-butyl 9-[bis(4-fluorophenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCOC2(CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)C1
InChIInChI=1S/C26H32F2N2O3/c1-25(2,3)33-24(31)30-16-17-32-26(18-30)12-14-29(15-13-26)23(19-4-8-21(27)9-5-19)20-6-10-22(28)11-7-20/h4-11,23H,12-18H2,1-3H3
InChIKeyVLDLKZDTYGGXPA-UHFFFAOYSA-N
MW458.55 g/mol
LogP5.16
Rot. Bonds3

About tert-butyl 9-[bis(4-fluorophenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxylate

tert-butyl 9-[bis(4-fluorophenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxylate (PubChem CID 130404428) has the molecular formula C26H32F2N2O3 and a molecular weight of 458.55 g/mol. Its IUPAC name is tert-butyl 9-[bis(4-fluorophenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 9-[bis(4-fluorophenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxylate
PubChem CID130404428
Molecular FormulaC26H32F2N2O3
Molecular Weight458.55 g/mol
Exact Mass458.24
IUPAC Nametert-butyl 9-[bis(4-fluorophenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCOC2(CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)C1
InChIInChI=1S/C26H32F2N2O3/c1-25(2,3)33-24(31)30-16-17-32-26(18-30)12-14-29(15-13-26)23(19-4-8-21(27)9-5-19)20-6-10-22(28)11-7-20/h4-11,23H,12-18H2,1-3H3
InChIKeyVLDLKZDTYGGXPA-UHFFFAOYSA-N
XLogP5.16
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.55
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 9-[bis(4-fluorophenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxylate?
The IUPAC name of tert-butyl 9-[bis(4-fluorophenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxylate (CID 130404428) is tert-butyl 9-[bis(4-fluorophenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxylate.
What is the SMILES notation for tert-butyl 9-[bis(4-fluorophenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxylate?
The canonical SMILES for tert-butyl 9-[bis(4-fluorophenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxylate is CC(C)(C)OC(=O)N1CCOC2(CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)C1.
What is the InChIKey of tert-butyl 9-[bis(4-fluorophenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxylate?
The InChIKey is VLDLKZDTYGGXPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F2N2O3/c1-25(2,3)33-24(31)30-16-17-32-26(18-30)12-14-29(15-13-26)23(19-4-8-21(27)9-5-19)20-6-10-22(28)11-7-20/h4-11,23H,12-18H2,1-3H3.
What are the key properties of tert-butyl 9-[bis(4-fluorophenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxylate?
tert-butyl 9-[bis(4-fluorophenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxylate has a molecular weight of 458.55 g/mol, XLogP of 5.16, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 9-[bis(4-fluorophenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxylate is sourced from PubChem (CID 130404428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).