tert-butyl 6-[4-(trifluoromethyl)phenyl]-2-azaspiro[3.4]octane-2-carboxylate

C19H24F3NO2 — CID 156864561

IUPACtert-butyl 6-[4-(trifluoromethyl)phenyl]-2-azaspiro[3.4]octane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CCC(c3ccc(C(F)(F)F)cc3)C2)C1
InChIInChI=1S/C19H24F3NO2/c1-17(2,3)25-16(24)23-11-18(12-23)9-8-14(10-18)13-4-6-15(7-5-13)19(20,21)22/h4-7,14H,8-12H2,1-3H3
InChIKeyUBHZOIOAZPDAFV-UHFFFAOYSA-N
MW355.40 g/mol
LogP5.21
Rot. Bonds1

About tert-butyl 6-[4-(trifluoromethyl)phenyl]-2-azaspiro[3.4]octane-2-carboxylate

tert-butyl 6-[4-(trifluoromethyl)phenyl]-2-azaspiro[3.4]octane-2-carboxylate (PubChem CID 156864561) has the molecular formula C19H24F3NO2 and a molecular weight of 355.40 g/mol. Its IUPAC name is tert-butyl 6-[4-(trifluoromethyl)phenyl]-2-azaspiro[3.4]octane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[4-(trifluoromethyl)phenyl]-2-azaspiro[3.4]octane-2-carboxylate
PubChem CID156864561
Molecular FormulaC19H24F3NO2
Molecular Weight355.40 g/mol
Exact Mass355.18
IUPAC Nametert-butyl 6-[4-(trifluoromethyl)phenyl]-2-azaspiro[3.4]octane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CCC(c3ccc(C(F)(F)F)cc3)C2)C1
InChIInChI=1S/C19H24F3NO2/c1-17(2,3)25-16(24)23-11-18(12-23)9-8-14(10-18)13-4-6-15(7-5-13)19(20,21)22/h4-7,14H,8-12H2,1-3H3
InChIKeyUBHZOIOAZPDAFV-UHFFFAOYSA-N
XLogP5.21
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.40
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl 6-hydroxy-6-[4-(trifluoromethyl)phenyl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 171093053
tert-butyl (7S)-7-hydroxy-6-methyl-2-azaspiro[3.5]nonane-2-carboxylate
CID 167108536
tert-butyl (6R,7R)-7-hydroxy-6-methyl-2-azaspiro[3.5]nonane-2-carboxylate
CID 170617037
2-[6-[4-(trifluoromethyl)phenyl]-2-azaspiro[3.4]octane-2-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one
CID 163506930
6-[4-(trifluoromethyl)phenyl]-2-azaspiro[3.4]octane
CID 175706595
(5R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenyl-3-[4-(trifluoromethyl)phenoxy]piperidine-3-carboxylic acid
CID 59648064
tert-butyl 2-(4-methoxyphenyl)-7-azaspiro[3.5]nonane-7-carboxylate
CID 163836171
(3-hydroxy-3-methylcyclobutyl)-[(6S)-6-[4-(trifluoromethoxy)phenyl]-2-azaspiro[3.4]octan-2-yl]methanone
CID 164710347
tert-butyl 3-(4-tert-butylphenyl)pyrrolidine-1-carboxylate
CID 169495150
tert-butyl 2-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 102106848
tert-butyl (3R,4R)-3-(aminomethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate
CID 57364947
tert-butyl 3-hydroxy-3-[4-(trifluoromethyl)phenyl]-2-oxa-7-azaspiro[4.4]nonane-7-carboxylate
CID 171092837

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[4-(trifluoromethyl)phenyl]-2-azaspiro[3.4]octane-2-carboxylate?
The IUPAC name of tert-butyl 6-[4-(trifluoromethyl)phenyl]-2-azaspiro[3.4]octane-2-carboxylate (CID 156864561) is tert-butyl 6-[4-(trifluoromethyl)phenyl]-2-azaspiro[3.4]octane-2-carboxylate.
What is the SMILES notation for tert-butyl 6-[4-(trifluoromethyl)phenyl]-2-azaspiro[3.4]octane-2-carboxylate?
The canonical SMILES for tert-butyl 6-[4-(trifluoromethyl)phenyl]-2-azaspiro[3.4]octane-2-carboxylate is CC(C)(C)OC(=O)N1CC2(CCC(c3ccc(C(F)(F)F)cc3)C2)C1.
What is the InChIKey of tert-butyl 6-[4-(trifluoromethyl)phenyl]-2-azaspiro[3.4]octane-2-carboxylate?
The InChIKey is UBHZOIOAZPDAFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F3NO2/c1-17(2,3)25-16(24)23-11-18(12-23)9-8-14(10-18)13-4-6-15(7-5-13)19(20,21)22/h4-7,14H,8-12H2,1-3H3.
What are the key properties of tert-butyl 6-[4-(trifluoromethyl)phenyl]-2-azaspiro[3.4]octane-2-carboxylate?
tert-butyl 6-[4-(trifluoromethyl)phenyl]-2-azaspiro[3.4]octane-2-carboxylate has a molecular weight of 355.40 g/mol, XLogP of 5.21, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[4-(trifluoromethyl)phenyl]-2-azaspiro[3.4]octane-2-carboxylate is sourced from PubChem (CID 156864561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).