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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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).