(3R)-2-tert-butyl-3-[3-[4-(trifluoromethoxy)phenyl]phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid

C26H30F3NO4 — CID 67404223

IUPAC(3R)-2-tert-butyl-3-[3-[4-(trifluoromethoxy)phenyl]phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid
SMILESCC(C)(C)C1OC2(CCN(C(=O)O)CC2)C[C@@H]1c1cccc(-c2ccc(OC(F)(F)F)cc2)c1
InChIInChI=1S/C26H30F3NO4/c1-24(2,3)22-21(16-25(34-22)11-13-30(14-12-25)23(31)32)19-6-4-5-18(15-19)17-7-9-20(10-8-17)33-26(27,28)29/h4-10,15,21-22H,11-14,16H2,1-3H3,(H,31,32)/t21-,22?/m1/s1
InChIKeyCUXBZNDWKYFVIQ-ZMFCMNQTSA-N
MW477.52 g/mol
LogP6.68
Rot. Bonds3

About (3R)-2-tert-butyl-3-[3-[4-(trifluoromethoxy)phenyl]phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid

(3R)-2-tert-butyl-3-[3-[4-(trifluoromethoxy)phenyl]phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid (PubChem CID 67404223) has the molecular formula C26H30F3NO4 and a molecular weight of 477.52 g/mol. Its IUPAC name is (3R)-2-tert-butyl-3-[3-[4-(trifluoromethoxy)phenyl]phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid.

Molecular Properties

Compound Name(3R)-2-tert-butyl-3-[3-[4-(trifluoromethoxy)phenyl]phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid
PubChem CID67404223
Molecular FormulaC26H30F3NO4
Molecular Weight477.52 g/mol
Exact Mass477.21
IUPAC Name(3R)-2-tert-butyl-3-[3-[4-(trifluoromethoxy)phenyl]phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid
SMILESCC(C)(C)C1OC2(CCN(C(=O)O)CC2)C[C@@H]1c1cccc(-c2ccc(OC(F)(F)F)cc2)c1
InChIInChI=1S/C26H30F3NO4/c1-24(2,3)22-21(16-25(34-22)11-13-30(14-12-25)23(31)32)19-6-4-5-18(15-19)17-7-9-20(10-8-17)33-26(27,28)29/h4-10,15,21-22H,11-14,16H2,1-3H3,(H,31,32)/t21-,22?/m1/s1
InChIKeyCUXBZNDWKYFVIQ-ZMFCMNQTSA-N
XLogP6.68
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.52
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R)-2-tert-butyl-3-[3-[4-(trifluoromethoxy)phenyl]phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid?
The IUPAC name of (3R)-2-tert-butyl-3-[3-[4-(trifluoromethoxy)phenyl]phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid (CID 67404223) is (3R)-2-tert-butyl-3-[3-[4-(trifluoromethoxy)phenyl]phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid.
What is the SMILES notation for (3R)-2-tert-butyl-3-[3-[4-(trifluoromethoxy)phenyl]phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid?
The canonical SMILES for (3R)-2-tert-butyl-3-[3-[4-(trifluoromethoxy)phenyl]phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid is CC(C)(C)C1OC2(CCN(C(=O)O)CC2)C[C@@H]1c1cccc(-c2ccc(OC(F)(F)F)cc2)c1.
What is the InChIKey of (3R)-2-tert-butyl-3-[3-[4-(trifluoromethoxy)phenyl]phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid?
The InChIKey is CUXBZNDWKYFVIQ-ZMFCMNQTSA-N. The full InChI is InChI=1S/C26H30F3NO4/c1-24(2,3)22-21(16-25(34-22)11-13-30(14-12-25)23(31)32)19-6-4-5-18(15-19)17-7-9-20(10-8-17)33-26(27,28)29/h4-10,15,21-22H,11-14,16H2,1-3H3,(H,31,32)/t21-,22?/m1/s1.
What are the key properties of (3R)-2-tert-butyl-3-[3-[4-(trifluoromethoxy)phenyl]phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid?
(3R)-2-tert-butyl-3-[3-[4-(trifluoromethoxy)phenyl]phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid has a molecular weight of 477.52 g/mol, XLogP of 6.68, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-tert-butyl-3-[3-[4-(trifluoromethoxy)phenyl]phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid is sourced from PubChem (CID 67404223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).