8-tert-butyl-4-[4-(trifluoromethyl)benzoyl]-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid

C21H26F3NO4 — CID 75360522

IUPAC8-tert-butyl-4-[4-(trifluoromethyl)benzoyl]-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid
SMILESCC(C)(C)C1CCC2(CC1)OCC(C(=O)O)N2C(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H26F3NO4/c1-19(2,3)14-8-10-20(11-9-14)25(16(12-29-20)18(27)28)17(26)13-4-6-15(7-5-13)21(22,23)24/h4-7,14,16H,8-12H2,1-3H3,(H,27,28)
InChIKeyAEOBAVYLSSWXBY-UHFFFAOYSA-N
MW413.44 g/mol
LogP4.56
Rot. Bonds2

About 8-tert-butyl-4-[4-(trifluoromethyl)benzoyl]-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid

8-tert-butyl-4-[4-(trifluoromethyl)benzoyl]-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid (PubChem CID 75360522) has the molecular formula C21H26F3NO4 and a molecular weight of 413.44 g/mol. Its IUPAC name is 8-tert-butyl-4-[4-(trifluoromethyl)benzoyl]-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid.

Molecular Properties

Compound Name8-tert-butyl-4-[4-(trifluoromethyl)benzoyl]-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid
PubChem CID75360522
Molecular FormulaC21H26F3NO4
Molecular Weight413.44 g/mol
Exact Mass413.18
IUPAC Name8-tert-butyl-4-[4-(trifluoromethyl)benzoyl]-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid
SMILESCC(C)(C)C1CCC2(CC1)OCC(C(=O)O)N2C(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H26F3NO4/c1-19(2,3)14-8-10-20(11-9-14)25(16(12-29-20)18(27)28)17(26)13-4-6-15(7-5-13)21(22,23)24/h4-7,14,16H,8-12H2,1-3H3,(H,27,28)
InChIKeyAEOBAVYLSSWXBY-UHFFFAOYSA-N
XLogP4.56
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.44
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-tert-butyl-4-[4-(trifluoromethyl)benzoyl]-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid?
The IUPAC name of 8-tert-butyl-4-[4-(trifluoromethyl)benzoyl]-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid (CID 75360522) is 8-tert-butyl-4-[4-(trifluoromethyl)benzoyl]-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid.
What is the SMILES notation for 8-tert-butyl-4-[4-(trifluoromethyl)benzoyl]-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid?
The canonical SMILES for 8-tert-butyl-4-[4-(trifluoromethyl)benzoyl]-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid is CC(C)(C)C1CCC2(CC1)OCC(C(=O)O)N2C(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 8-tert-butyl-4-[4-(trifluoromethyl)benzoyl]-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid?
The InChIKey is AEOBAVYLSSWXBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F3NO4/c1-19(2,3)14-8-10-20(11-9-14)25(16(12-29-20)18(27)28)17(26)13-4-6-15(7-5-13)21(22,23)24/h4-7,14,16H,8-12H2,1-3H3,(H,27,28).
What are the key properties of 8-tert-butyl-4-[4-(trifluoromethyl)benzoyl]-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid?
8-tert-butyl-4-[4-(trifluoromethyl)benzoyl]-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid has a molecular weight of 413.44 g/mol, XLogP of 4.56, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-tert-butyl-4-[4-(trifluoromethyl)benzoyl]-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid is sourced from PubChem (CID 75360522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).