(3R)-3-[3-[4-(trifluoromethoxy)phenyl]phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid

C22H22F3NO4 — CID 67403588

IUPAC(3R)-3-[3-[4-(trifluoromethoxy)phenyl]phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid
SMILESO=C(O)N1CCC2(CC1)C[C@H](c1cccc(-c3ccc(OC(F)(F)F)cc3)c1)CO2
InChIInChI=1S/C22H22F3NO4/c23-22(24,25)30-19-6-4-15(5-7-19)16-2-1-3-17(12-16)18-13-21(29-14-18)8-10-26(11-9-21)20(27)28/h1-7,12,18H,8-11,13-14H2,(H,27,28)/t18-/m0/s1
InChIKeyWVTRRGHWLHYSPI-SFHVURJKSA-N
MW421.42 g/mol
LogP5.27
Rot. Bonds3

About (3R)-3-[3-[4-(trifluoromethoxy)phenyl]phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid

(3R)-3-[3-[4-(trifluoromethoxy)phenyl]phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid (PubChem CID 67403588) has the molecular formula C22H22F3NO4 and a molecular weight of 421.42 g/mol. Its IUPAC name is (3R)-3-[3-[4-(trifluoromethoxy)phenyl]phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-[3-[4-(trifluoromethoxy)phenyl]phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid
PubChem CID67403588
Molecular FormulaC22H22F3NO4
Molecular Weight421.42 g/mol
Exact Mass421.15
IUPAC Name(3R)-3-[3-[4-(trifluoromethoxy)phenyl]phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid
SMILESO=C(O)N1CCC2(CC1)C[C@H](c1cccc(-c3ccc(OC(F)(F)F)cc3)c1)CO2
InChIInChI=1S/C22H22F3NO4/c23-22(24,25)30-19-6-4-15(5-7-19)16-2-1-3-17(12-16)18-13-21(29-14-18)8-10-26(11-9-21)20(27)28/h1-7,12,18H,8-11,13-14H2,(H,27,28)/t18-/m0/s1
InChIKeyWVTRRGHWLHYSPI-SFHVURJKSA-N
XLogP5.27
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.42
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[3-[4-(trifluoromethoxy)phenyl]phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid?
The IUPAC name of (3R)-3-[3-[4-(trifluoromethoxy)phenyl]phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid (CID 67403588) is (3R)-3-[3-[4-(trifluoromethoxy)phenyl]phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid.
What is the SMILES notation for (3R)-3-[3-[4-(trifluoromethoxy)phenyl]phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid?
The canonical SMILES for (3R)-3-[3-[4-(trifluoromethoxy)phenyl]phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid is O=C(O)N1CCC2(CC1)C[C@H](c1cccc(-c3ccc(OC(F)(F)F)cc3)c1)CO2.
What is the InChIKey of (3R)-3-[3-[4-(trifluoromethoxy)phenyl]phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid?
The InChIKey is WVTRRGHWLHYSPI-SFHVURJKSA-N. The full InChI is InChI=1S/C22H22F3NO4/c23-22(24,25)30-19-6-4-15(5-7-19)16-2-1-3-17(12-16)18-13-21(29-14-18)8-10-26(11-9-21)20(27)28/h1-7,12,18H,8-11,13-14H2,(H,27,28)/t18-/m0/s1.
What are the key properties of (3R)-3-[3-[4-(trifluoromethoxy)phenyl]phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid?
(3R)-3-[3-[4-(trifluoromethoxy)phenyl]phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid has a molecular weight of 421.42 g/mol, XLogP of 5.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[3-[4-(trifluoromethoxy)phenyl]phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid is sourced from PubChem (CID 67403588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).