tert-butyl (3R)-3-[3-[4-(trifluoromethoxy)phenyl]phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate

C26H30F3NO4 — CID 67404222

IUPACtert-butyl (3R)-3-[3-[4-(trifluoromethoxy)phenyl]phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)C[C@H](c1cccc(-c3ccc(OC(F)(F)F)cc3)c1)CO2
InChIInChI=1S/C26H30F3NO4/c1-24(2,3)34-23(31)30-13-11-25(12-14-30)16-21(17-32-25)20-6-4-5-19(15-20)18-7-9-22(10-8-18)33-26(27,28)29/h4-10,15,21H,11-14,16-17H2,1-3H3/t21-/m0/s1
InChIKeyRWBLOJDFQJMLKQ-NRFANRHFSA-N
MW477.52 g/mol
LogP6.53
Rot. Bonds3

About tert-butyl (3R)-3-[3-[4-(trifluoromethoxy)phenyl]phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate

tert-butyl (3R)-3-[3-[4-(trifluoromethoxy)phenyl]phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate (PubChem CID 67404222) has the molecular formula C26H30F3NO4 and a molecular weight of 477.52 g/mol. Its IUPAC name is tert-butyl (3R)-3-[3-[4-(trifluoromethoxy)phenyl]phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[3-[4-(trifluoromethoxy)phenyl]phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
PubChem CID67404222
Molecular FormulaC26H30F3NO4
Molecular Weight477.52 g/mol
Exact Mass477.21
IUPAC Nametert-butyl (3R)-3-[3-[4-(trifluoromethoxy)phenyl]phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)C[C@H](c1cccc(-c3ccc(OC(F)(F)F)cc3)c1)CO2
InChIInChI=1S/C26H30F3NO4/c1-24(2,3)34-23(31)30-13-11-25(12-14-30)16-21(17-32-25)20-6-4-5-19(15-20)18-7-9-22(10-8-18)33-26(27,28)29/h4-10,15,21H,11-14,16-17H2,1-3H3/t21-/m0/s1
InChIKeyRWBLOJDFQJMLKQ-NRFANRHFSA-N
XLogP6.53
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.52
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[3-[4-(trifluoromethoxy)phenyl]phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[3-[4-(trifluoromethoxy)phenyl]phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate (CID 67404222) is tert-butyl (3R)-3-[3-[4-(trifluoromethoxy)phenyl]phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[3-[4-(trifluoromethoxy)phenyl]phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[3-[4-(trifluoromethoxy)phenyl]phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate is CC(C)(C)OC(=O)N1CCC2(CC1)C[C@H](c1cccc(-c3ccc(OC(F)(F)F)cc3)c1)CO2.
What is the InChIKey of tert-butyl (3R)-3-[3-[4-(trifluoromethoxy)phenyl]phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?
The InChIKey is RWBLOJDFQJMLKQ-NRFANRHFSA-N. The full InChI is InChI=1S/C26H30F3NO4/c1-24(2,3)34-23(31)30-13-11-25(12-14-30)16-21(17-32-25)20-6-4-5-19(15-20)18-7-9-22(10-8-18)33-26(27,28)29/h4-10,15,21H,11-14,16-17H2,1-3H3/t21-/m0/s1.
What are the key properties of tert-butyl (3R)-3-[3-[4-(trifluoromethoxy)phenyl]phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?
tert-butyl (3R)-3-[3-[4-(trifluoromethoxy)phenyl]phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate has a molecular weight of 477.52 g/mol, XLogP of 6.53, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[3-[4-(trifluoromethoxy)phenyl]phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 67404222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).