tert-butyl 6-methyl-7-[[6-methyl-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azaspiro[3.5]nonane-2-carboxylate

C21H29F3N2O3 — CID 164710123

IUPACtert-butyl 6-methyl-7-[[6-methyl-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azaspiro[3.5]nonane-2-carboxylate
SMILESCc1nc(OC2CCC3(CC2C)CN(C(=O)OC(C)(C)C)C3)ccc1C(F)(F)F
InChIInChI=1S/C21H29F3N2O3/c1-13-10-20(11-26(12-20)18(27)29-19(3,4)5)9-8-16(13)28-17-7-6-15(14(2)25-17)21(22,23)24/h6-7,13,16H,8-12H2,1-5H3
InChIKeyUTUAXIBZCAEOJL-UHFFFAOYSA-N
MW414.47 g/mol
LogP5.21
Rot. Bonds2

About tert-butyl 6-methyl-7-[[6-methyl-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azaspiro[3.5]nonane-2-carboxylate

tert-butyl 6-methyl-7-[[6-methyl-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azaspiro[3.5]nonane-2-carboxylate (PubChem CID 164710123) has the molecular formula C21H29F3N2O3 and a molecular weight of 414.47 g/mol. Its IUPAC name is tert-butyl 6-methyl-7-[[6-methyl-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azaspiro[3.5]nonane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-methyl-7-[[6-methyl-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azaspiro[3.5]nonane-2-carboxylate
PubChem CID164710123
Molecular FormulaC21H29F3N2O3
Molecular Weight414.47 g/mol
Exact Mass414.21
IUPAC Nametert-butyl 6-methyl-7-[[6-methyl-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azaspiro[3.5]nonane-2-carboxylate
SMILESCc1nc(OC2CCC3(CC2C)CN(C(=O)OC(C)(C)C)C3)ccc1C(F)(F)F
InChIInChI=1S/C21H29F3N2O3/c1-13-10-20(11-26(12-20)18(27)29-19(3,4)5)9-8-16(13)28-17-7-6-15(14(2)25-17)21(22,23)24/h6-7,13,16H,8-12H2,1-5H3
InChIKeyUTUAXIBZCAEOJL-UHFFFAOYSA-N
XLogP5.21
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.47
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-methyl-7-[[6-methyl-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azaspiro[3.5]nonane-2-carboxylate?
The IUPAC name of tert-butyl 6-methyl-7-[[6-methyl-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azaspiro[3.5]nonane-2-carboxylate (CID 164710123) is tert-butyl 6-methyl-7-[[6-methyl-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azaspiro[3.5]nonane-2-carboxylate.
What is the SMILES notation for tert-butyl 6-methyl-7-[[6-methyl-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azaspiro[3.5]nonane-2-carboxylate?
The canonical SMILES for tert-butyl 6-methyl-7-[[6-methyl-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azaspiro[3.5]nonane-2-carboxylate is Cc1nc(OC2CCC3(CC2C)CN(C(=O)OC(C)(C)C)C3)ccc1C(F)(F)F.
What is the InChIKey of tert-butyl 6-methyl-7-[[6-methyl-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azaspiro[3.5]nonane-2-carboxylate?
The InChIKey is UTUAXIBZCAEOJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29F3N2O3/c1-13-10-20(11-26(12-20)18(27)29-19(3,4)5)9-8-16(13)28-17-7-6-15(14(2)25-17)21(22,23)24/h6-7,13,16H,8-12H2,1-5H3.
What are the key properties of tert-butyl 6-methyl-7-[[6-methyl-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azaspiro[3.5]nonane-2-carboxylate?
tert-butyl 6-methyl-7-[[6-methyl-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azaspiro[3.5]nonane-2-carboxylate has a molecular weight of 414.47 g/mol, XLogP of 5.21, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-methyl-7-[[6-methyl-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azaspiro[3.5]nonane-2-carboxylate is sourced from PubChem (CID 164710123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).