tert-butyl 3-[[4-(trifluoromethyl)phenyl]methyl]-2-azaspiro[4.5]decane-2-carboxylate

C22H30F3NO2 — CID 46210375

IUPACtert-butyl 3-[[4-(trifluoromethyl)phenyl]methyl]-2-azaspiro[4.5]decane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CCCCC2)CC1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H30F3NO2/c1-20(2,3)28-19(27)26-15-21(11-5-4-6-12-21)14-18(26)13-16-7-9-17(10-8-16)22(23,24)25/h7-10,18H,4-6,11-15H2,1-3H3
InChIKeyAVDDORZWGQGVMD-UHFFFAOYSA-N
MW397.48 g/mol
LogP6.21
Rot. Bonds2

About tert-butyl 3-[[4-(trifluoromethyl)phenyl]methyl]-2-azaspiro[4.5]decane-2-carboxylate

tert-butyl 3-[[4-(trifluoromethyl)phenyl]methyl]-2-azaspiro[4.5]decane-2-carboxylate (PubChem CID 46210375) has the molecular formula C22H30F3NO2 and a molecular weight of 397.48 g/mol. Its IUPAC name is tert-butyl 3-[[4-(trifluoromethyl)phenyl]methyl]-2-azaspiro[4.5]decane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[4-(trifluoromethyl)phenyl]methyl]-2-azaspiro[4.5]decane-2-carboxylate
PubChem CID46210375
Molecular FormulaC22H30F3NO2
Molecular Weight397.48 g/mol
Exact Mass397.22
IUPAC Nametert-butyl 3-[[4-(trifluoromethyl)phenyl]methyl]-2-azaspiro[4.5]decane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CCCCC2)CC1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H30F3NO2/c1-20(2,3)28-19(27)26-15-21(11-5-4-6-12-21)14-18(26)13-16-7-9-17(10-8-16)22(23,24)25/h7-10,18H,4-6,11-15H2,1-3H3
InChIKeyAVDDORZWGQGVMD-UHFFFAOYSA-N
XLogP6.21
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.48
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

tert-Butyl 4-(aminomethyl)-4-[4-(trifluoromethyl)benzyl]piperidine-1-carboxylate
CID 86276747
Tert-butyl 4-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 11301928
1-(tert-Butoxycarbonyl)-3-(4-(trifluoromethyl)phenyl)piperidine
CID 102106849
Tert-butyl 4,4-dimethyl-2-(3-(trifluoromethyl)benzyl)pyrrolidine-1-carboxylate
CID 46904867
Tert-butyl 4,4-dimethyl-2-(2-(trifluoromethyl)benzyl)pyrrolidine-1-carboxylate
CID 53383673
1-tert-Butoxycarbonyl-4fluoro-4-[2-(4-fluorophenyl)ethyl]piperidine
CID 10687516
tert-butyl (2S)-2-(4-fluorophenyl)pyrrolidine-1-carboxylate
CID 11097458
tert-Butyl 2-(4-fluorophenyl)pyrrolidine-1-carboxylate
CID 15189982
tert-butyl (E)-2-(3-(4-fluorophenyl)allyl)pyrrolidine-1-carboxylate
CID 19367165
Tert-butyl (2S)-2-(3-fluoro-4-methylbenzyl)pyrrolidine-1-carboxylate
CID 58581220
tert-butyl 4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]piperidine-1-carboxylate
CID 59686444
(R)-tert-butyl 2-(2,5-difluorophenyl)pyrrolidine-1-carboxylate
CID 66847700

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[4-(trifluoromethyl)phenyl]methyl]-2-azaspiro[4.5]decane-2-carboxylate?
The IUPAC name of tert-butyl 3-[[4-(trifluoromethyl)phenyl]methyl]-2-azaspiro[4.5]decane-2-carboxylate (CID 46210375) is tert-butyl 3-[[4-(trifluoromethyl)phenyl]methyl]-2-azaspiro[4.5]decane-2-carboxylate.
What is the SMILES notation for tert-butyl 3-[[4-(trifluoromethyl)phenyl]methyl]-2-azaspiro[4.5]decane-2-carboxylate?
The canonical SMILES for tert-butyl 3-[[4-(trifluoromethyl)phenyl]methyl]-2-azaspiro[4.5]decane-2-carboxylate is CC(C)(C)OC(=O)N1CC2(CCCCC2)CC1Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of tert-butyl 3-[[4-(trifluoromethyl)phenyl]methyl]-2-azaspiro[4.5]decane-2-carboxylate?
The InChIKey is AVDDORZWGQGVMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30F3NO2/c1-20(2,3)28-19(27)26-15-21(11-5-4-6-12-21)14-18(26)13-16-7-9-17(10-8-16)22(23,24)25/h7-10,18H,4-6,11-15H2,1-3H3.
What are the key properties of tert-butyl 3-[[4-(trifluoromethyl)phenyl]methyl]-2-azaspiro[4.5]decane-2-carboxylate?
tert-butyl 3-[[4-(trifluoromethyl)phenyl]methyl]-2-azaspiro[4.5]decane-2-carboxylate has a molecular weight of 397.48 g/mol, XLogP of 6.21, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[4-(trifluoromethyl)phenyl]methyl]-2-azaspiro[4.5]decane-2-carboxylate is sourced from PubChem (CID 46210375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).