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

C21H28F2N2O3 — CID 164710043

IUPACtert-butyl 7-[[5-(difluoromethyl)-6-ethenyl-2-pyridinyl]oxy]-2-azaspiro[3.5]nonane-2-carboxylate
SMILESC=Cc1nc(OC2CCC3(CC2)CN(C(=O)OC(C)(C)C)C3)ccc1C(F)F
InChIInChI=1S/C21H28F2N2O3/c1-5-16-15(18(22)23)6-7-17(24-16)27-14-8-10-21(11-9-14)12-25(13-21)19(26)28-20(2,3)4/h5-7,14,18H,1,8-13H2,2-4H3
InChIKeyLTIDAKNJEFRUJF-UHFFFAOYSA-N
MW394.46 g/mol
LogP5.22
Rot. Bonds4

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

tert-butyl 7-[[5-(difluoromethyl)-6-ethenyl-2-pyridinyl]oxy]-2-azaspiro[3.5]nonane-2-carboxylate (PubChem CID 164710043) has the molecular formula C21H28F2N2O3 and a molecular weight of 394.46 g/mol. Its IUPAC name is tert-butyl 7-[[5-(difluoromethyl)-6-ethenyl-2-pyridinyl]oxy]-2-azaspiro[3.5]nonane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-[[5-(difluoromethyl)-6-ethenyl-2-pyridinyl]oxy]-2-azaspiro[3.5]nonane-2-carboxylate
PubChem CID164710043
Molecular FormulaC21H28F2N2O3
Molecular Weight394.46 g/mol
Exact Mass394.21
IUPAC Nametert-butyl 7-[[5-(difluoromethyl)-6-ethenyl-2-pyridinyl]oxy]-2-azaspiro[3.5]nonane-2-carboxylate
SMILESC=Cc1nc(OC2CCC3(CC2)CN(C(=O)OC(C)(C)C)C3)ccc1C(F)F
InChIInChI=1S/C21H28F2N2O3/c1-5-16-15(18(22)23)6-7-17(24-16)27-14-8-10-21(11-9-14)12-25(13-21)19(26)28-20(2,3)4/h5-7,14,18H,1,8-13H2,2-4H3
InChIKeyLTIDAKNJEFRUJF-UHFFFAOYSA-N
XLogP5.22
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.46
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[[5-(difluoromethyl)-6-ethenyl-2-pyridinyl]oxy]-2-azaspiro[3.5]nonane-2-carboxylate?
The IUPAC name of tert-butyl 7-[[5-(difluoromethyl)-6-ethenyl-2-pyridinyl]oxy]-2-azaspiro[3.5]nonane-2-carboxylate (CID 164710043) is tert-butyl 7-[[5-(difluoromethyl)-6-ethenyl-2-pyridinyl]oxy]-2-azaspiro[3.5]nonane-2-carboxylate.
What is the SMILES notation for tert-butyl 7-[[5-(difluoromethyl)-6-ethenyl-2-pyridinyl]oxy]-2-azaspiro[3.5]nonane-2-carboxylate?
The canonical SMILES for tert-butyl 7-[[5-(difluoromethyl)-6-ethenyl-2-pyridinyl]oxy]-2-azaspiro[3.5]nonane-2-carboxylate is C=Cc1nc(OC2CCC3(CC2)CN(C(=O)OC(C)(C)C)C3)ccc1C(F)F.
What is the InChIKey of tert-butyl 7-[[5-(difluoromethyl)-6-ethenyl-2-pyridinyl]oxy]-2-azaspiro[3.5]nonane-2-carboxylate?
The InChIKey is LTIDAKNJEFRUJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28F2N2O3/c1-5-16-15(18(22)23)6-7-17(24-16)27-14-8-10-21(11-9-14)12-25(13-21)19(26)28-20(2,3)4/h5-7,14,18H,1,8-13H2,2-4H3.
What are the key properties of tert-butyl 7-[[5-(difluoromethyl)-6-ethenyl-2-pyridinyl]oxy]-2-azaspiro[3.5]nonane-2-carboxylate?
tert-butyl 7-[[5-(difluoromethyl)-6-ethenyl-2-pyridinyl]oxy]-2-azaspiro[3.5]nonane-2-carboxylate has a molecular weight of 394.46 g/mol, XLogP of 5.22, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[[5-(difluoromethyl)-6-ethenyl-2-pyridinyl]oxy]-2-azaspiro[3.5]nonane-2-carboxylate is sourced from PubChem (CID 164710043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).