tert-butyl 2-[4-(trifluoromethyl)phenyl]-7-azaspiro[3.5]nonane-7-carboxylate

C20H26F3NO2 — CID 155882820

IUPACtert-butyl 2-[4-(trifluoromethyl)phenyl]-7-azaspiro[3.5]nonane-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)CC(c1ccc(C(F)(F)F)cc1)C2
InChIInChI=1S/C20H26F3NO2/c1-18(2,3)26-17(25)24-10-8-19(9-11-24)12-15(13-19)14-4-6-16(7-5-14)20(21,22)23/h4-7,15H,8-13H2,1-3H3
InChIKeyMFNPHPHLWGYGCD-UHFFFAOYSA-N
MW369.43 g/mol
LogP5.60
Rot. Bonds1

About tert-butyl 2-[4-(trifluoromethyl)phenyl]-7-azaspiro[3.5]nonane-7-carboxylate

tert-butyl 2-[4-(trifluoromethyl)phenyl]-7-azaspiro[3.5]nonane-7-carboxylate (PubChem CID 155882820) has the molecular formula C20H26F3NO2 and a molecular weight of 369.43 g/mol. Its IUPAC name is tert-butyl 2-[4-(trifluoromethyl)phenyl]-7-azaspiro[3.5]nonane-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[4-(trifluoromethyl)phenyl]-7-azaspiro[3.5]nonane-7-carboxylate
PubChem CID155882820
Molecular FormulaC20H26F3NO2
Molecular Weight369.43 g/mol
Exact Mass369.19
IUPAC Nametert-butyl 2-[4-(trifluoromethyl)phenyl]-7-azaspiro[3.5]nonane-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)CC(c1ccc(C(F)(F)F)cc1)C2
InChIInChI=1S/C20H26F3NO2/c1-18(2,3)26-17(25)24-10-8-19(9-11-24)12-15(13-19)14-4-6-16(7-5-14)20(21,22)23/h4-7,15H,8-13H2,1-3H3
InChIKeyMFNPHPHLWGYGCD-UHFFFAOYSA-N
XLogP5.60
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.43
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Tert-butyl 4-phenylpiperidine-1-carboxylate
CID 10015811
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CID 23601101
tert-Butyl 4-(aminomethyl)-4-(4-fluorophenyl)piperidine-1-carboxylate
CID 49760833
Tert-butyl 4-(aminomethyl)-4-(2-fluorophenyl)piperidine-1-carboxylate
CID 59321362
tert-Butyl 4-(aminomethyl)-4-(4-fluorobenzyl)piperidine-1-carboxylate
CID 69121570
Tert-butyl 4-(aminomethyl)-4-phenylpiperidine-1-carboxylate
CID 10565452
tert-Butyl 4-(aminomethyl)-4-[2-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 86276676
tert-Butyl 4-(aminomethyl)-4-[4-(trifluoromethyl)benzyl]piperidine-1-carboxylate
CID 86276747
tert-Butyl 4-(aminomethyl)-4-[2-(trifluoromethyl)benzyl]piperidine-1-carboxylate
CID 86276748
tert-Butyl 4-(aminomethyl)-4-(2-fluorobenzyl)piperidine-1-carboxylate
CID 86276749
Tert-butyl 4-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 11301928
Tert-butyl 4-(4-fluorophenyl)piperidine-1-carboxylate
CID 11312007

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-(trifluoromethyl)phenyl]-7-azaspiro[3.5]nonane-7-carboxylate?
The IUPAC name of tert-butyl 2-[4-(trifluoromethyl)phenyl]-7-azaspiro[3.5]nonane-7-carboxylate (CID 155882820) is tert-butyl 2-[4-(trifluoromethyl)phenyl]-7-azaspiro[3.5]nonane-7-carboxylate.
What is the SMILES notation for tert-butyl 2-[4-(trifluoromethyl)phenyl]-7-azaspiro[3.5]nonane-7-carboxylate?
The canonical SMILES for tert-butyl 2-[4-(trifluoromethyl)phenyl]-7-azaspiro[3.5]nonane-7-carboxylate is CC(C)(C)OC(=O)N1CCC2(CC1)CC(c1ccc(C(F)(F)F)cc1)C2.
What is the InChIKey of tert-butyl 2-[4-(trifluoromethyl)phenyl]-7-azaspiro[3.5]nonane-7-carboxylate?
The InChIKey is MFNPHPHLWGYGCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F3NO2/c1-18(2,3)26-17(25)24-10-8-19(9-11-24)12-15(13-19)14-4-6-16(7-5-14)20(21,22)23/h4-7,15H,8-13H2,1-3H3.
What are the key properties of tert-butyl 2-[4-(trifluoromethyl)phenyl]-7-azaspiro[3.5]nonane-7-carboxylate?
tert-butyl 2-[4-(trifluoromethyl)phenyl]-7-azaspiro[3.5]nonane-7-carboxylate has a molecular weight of 369.43 g/mol, XLogP of 5.60, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-(trifluoromethyl)phenyl]-7-azaspiro[3.5]nonane-7-carboxylate is sourced from PubChem (CID 155882820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).