tert-butyl 3-hydroxy-3-[4-(trifluoromethyl)phenyl]-2-oxa-7-azaspiro[4.4]nonane-7-carboxylate

C19H24F3NO4 — CID 171092837

IUPACtert-butyl 3-hydroxy-3-[4-(trifluoromethyl)phenyl]-2-oxa-7-azaspiro[4.4]nonane-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(COC(O)(c3ccc(C(F)(F)F)cc3)C2)C1
InChIInChI=1S/C19H24F3NO4/c1-16(2,3)27-15(24)23-9-8-17(11-23)10-18(25,26-12-17)13-4-6-14(7-5-13)19(20,21)22/h4-7,25H,8-12H2,1-3H3
InChIKeyVUIMRAFSAYOCRE-UHFFFAOYSA-N
MW387.40 g/mol
LogP3.90
Rot. Bonds1

About tert-butyl 3-hydroxy-3-[4-(trifluoromethyl)phenyl]-2-oxa-7-azaspiro[4.4]nonane-7-carboxylate

tert-butyl 3-hydroxy-3-[4-(trifluoromethyl)phenyl]-2-oxa-7-azaspiro[4.4]nonane-7-carboxylate (PubChem CID 171092837) has the molecular formula C19H24F3NO4 and a molecular weight of 387.40 g/mol. Its IUPAC name is tert-butyl 3-hydroxy-3-[4-(trifluoromethyl)phenyl]-2-oxa-7-azaspiro[4.4]nonane-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-hydroxy-3-[4-(trifluoromethyl)phenyl]-2-oxa-7-azaspiro[4.4]nonane-7-carboxylate
PubChem CID171092837
Molecular FormulaC19H24F3NO4
Molecular Weight387.40 g/mol
Exact Mass387.17
IUPAC Nametert-butyl 3-hydroxy-3-[4-(trifluoromethyl)phenyl]-2-oxa-7-azaspiro[4.4]nonane-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(COC(O)(c3ccc(C(F)(F)F)cc3)C2)C1
InChIInChI=1S/C19H24F3NO4/c1-16(2,3)27-15(24)23-9-8-17(11-23)10-18(25,26-12-17)13-4-6-14(7-5-13)19(20,21)22/h4-7,25H,8-12H2,1-3H3
InChIKeyVUIMRAFSAYOCRE-UHFFFAOYSA-N
XLogP3.90
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.40
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl 3-hydroxy-3-[4-(trifluoromethyl)phenyl]-2-oxa-7-azaspiro[4.4]nonane-7-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 6-hydroxy-6-[4-(trifluoromethyl)phenyl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 171093053
tert-butyl 4-formyl-4-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 139270563
tert-butyl 4-hydroxy-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperidine-1-carboxylate
CID 163385509
tert-butyl 3-[4-(trifluoromethyl)phenyl]-1-oxa-7-azaspiro[4.4]non-2-ene-7-carboxylate
CID 171093124
tert-butyl 2-acetyl-2,7-diazaspiro[3.5]nonane-7-carboxylate;ethane
CID 176939645
tert-butyl 4-amino-4-[[4-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylate
CID 86276711
tert-butyl 6-[4-(trifluoromethyl)phenyl]-2-azaspiro[3.4]octane-2-carboxylate
CID 156864561
tert-butyl 3,3-difluoro-4-hydroxy-4-(trifluoromethyl)piperidine-1-carboxylate
CID 129320031
tert-butyl 7-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 162745676
1-O-tert-butyl 3-O-methyl 3-[[4-(trifluoromethyl)phenyl]methylamino]pyrrolidine-1,3-dicarboxylate
CID 146435077
tert-butyl 7-cyclopropyl-2,7-diazaspiro[4.4]nonane-2-carboxylate
CID 90426746
tert-butyl 4-(4-chlorophenyl)-4-[[4-(trifluoromethyl)phenyl]sulfanylamino]piperidine-1-carboxylate
CID 167200248

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-hydroxy-3-[4-(trifluoromethyl)phenyl]-2-oxa-7-azaspiro[4.4]nonane-7-carboxylate?
The IUPAC name of tert-butyl 3-hydroxy-3-[4-(trifluoromethyl)phenyl]-2-oxa-7-azaspiro[4.4]nonane-7-carboxylate (CID 171092837) is tert-butyl 3-hydroxy-3-[4-(trifluoromethyl)phenyl]-2-oxa-7-azaspiro[4.4]nonane-7-carboxylate.
What is the SMILES notation for tert-butyl 3-hydroxy-3-[4-(trifluoromethyl)phenyl]-2-oxa-7-azaspiro[4.4]nonane-7-carboxylate?
The canonical SMILES for tert-butyl 3-hydroxy-3-[4-(trifluoromethyl)phenyl]-2-oxa-7-azaspiro[4.4]nonane-7-carboxylate is CC(C)(C)OC(=O)N1CCC2(COC(O)(c3ccc(C(F)(F)F)cc3)C2)C1.
What is the InChIKey of tert-butyl 3-hydroxy-3-[4-(trifluoromethyl)phenyl]-2-oxa-7-azaspiro[4.4]nonane-7-carboxylate?
The InChIKey is VUIMRAFSAYOCRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F3NO4/c1-16(2,3)27-15(24)23-9-8-17(11-23)10-18(25,26-12-17)13-4-6-14(7-5-13)19(20,21)22/h4-7,25H,8-12H2,1-3H3.
What are the key properties of tert-butyl 3-hydroxy-3-[4-(trifluoromethyl)phenyl]-2-oxa-7-azaspiro[4.4]nonane-7-carboxylate?
tert-butyl 3-hydroxy-3-[4-(trifluoromethyl)phenyl]-2-oxa-7-azaspiro[4.4]nonane-7-carboxylate has a molecular weight of 387.40 g/mol, XLogP of 3.90, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-hydroxy-3-[4-(trifluoromethyl)phenyl]-2-oxa-7-azaspiro[4.4]nonane-7-carboxylate is sourced from PubChem (CID 171092837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).