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

C20H26F3NO4 — CID 67404669

IUPAC2-tert-butyl-3-[3-(trifluoromethoxy)phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid
SMILESCC(C)(C)C1OC2(CCN(C(=O)O)CC2)CC1c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C20H26F3NO4/c1-18(2,3)16-15(13-5-4-6-14(11-13)27-20(21,22)23)12-19(28-16)7-9-24(10-8-19)17(25)26/h4-6,11,15-16H,7-10,12H2,1-3H3,(H,25,26)
InChIKeyYUWCRPKYSQEHAM-UHFFFAOYSA-N
MW401.43 g/mol
LogP5.02
Rot. Bonds2

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

2-tert-butyl-3-[3-(trifluoromethoxy)phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid (PubChem CID 67404669) has the molecular formula C20H26F3NO4 and a molecular weight of 401.43 g/mol. Its IUPAC name is 2-tert-butyl-3-[3-(trifluoromethoxy)phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-3-[3-(trifluoromethoxy)phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid
PubChem CID67404669
Molecular FormulaC20H26F3NO4
Molecular Weight401.43 g/mol
Exact Mass401.18
IUPAC Name2-tert-butyl-3-[3-(trifluoromethoxy)phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid
SMILESCC(C)(C)C1OC2(CCN(C(=O)O)CC2)CC1c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C20H26F3NO4/c1-18(2,3)16-15(13-5-4-6-14(11-13)27-20(21,22)23)12-19(28-16)7-9-24(10-8-19)17(25)26/h4-6,11,15-16H,7-10,12H2,1-3H3,(H,25,26)
InChIKeyYUWCRPKYSQEHAM-UHFFFAOYSA-N
XLogP5.02
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.43
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-3-[3-(trifluoromethoxy)phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid?
The IUPAC name of 2-tert-butyl-3-[3-(trifluoromethoxy)phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid (CID 67404669) is 2-tert-butyl-3-[3-(trifluoromethoxy)phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-3-[3-(trifluoromethoxy)phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid?
The canonical SMILES for 2-tert-butyl-3-[3-(trifluoromethoxy)phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid is CC(C)(C)C1OC2(CCN(C(=O)O)CC2)CC1c1cccc(OC(F)(F)F)c1.
What is the InChIKey of 2-tert-butyl-3-[3-(trifluoromethoxy)phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid?
The InChIKey is YUWCRPKYSQEHAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F3NO4/c1-18(2,3)16-15(13-5-4-6-14(11-13)27-20(21,22)23)12-19(28-16)7-9-24(10-8-19)17(25)26/h4-6,11,15-16H,7-10,12H2,1-3H3,(H,25,26).
What are the key properties of 2-tert-butyl-3-[3-(trifluoromethoxy)phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid?
2-tert-butyl-3-[3-(trifluoromethoxy)phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid has a molecular weight of 401.43 g/mol, XLogP of 5.02, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-3-[3-(trifluoromethoxy)phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid is sourced from PubChem (CID 67404669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).