tert-butyl (2R)-2-[[6-(2,2,2-trifluoroethoxy)-2-pyridinyl]methoxymethyl]-6-azaspiro[2.5]octane-6-carboxylate

C21H29F3N2O4 — CID 155716675

IUPACtert-butyl (2R)-2-[[6-(2,2,2-trifluoroethoxy)-2-pyridinyl]methoxymethyl]-6-azaspiro[2.5]octane-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)C[C@H]2COCc1cccc(OCC(F)(F)F)n1
InChIInChI=1S/C21H29F3N2O4/c1-19(2,3)30-18(27)26-9-7-20(8-10-26)11-15(20)12-28-13-16-5-4-6-17(25-16)29-14-21(22,23)24/h4-6,15H,7-14H2,1-3H3/t15-/m0/s1
InChIKeyZRCOOBGQYSEYBL-HNNXBMFYSA-N
MW430.47 g/mol
LogP4.58
Rot. Bonds6

About tert-butyl (2R)-2-[[6-(2,2,2-trifluoroethoxy)-2-pyridinyl]methoxymethyl]-6-azaspiro[2.5]octane-6-carboxylate

tert-butyl (2R)-2-[[6-(2,2,2-trifluoroethoxy)-2-pyridinyl]methoxymethyl]-6-azaspiro[2.5]octane-6-carboxylate (PubChem CID 155716675) has the molecular formula C21H29F3N2O4 and a molecular weight of 430.47 g/mol. Its IUPAC name is tert-butyl (2R)-2-[[6-(2,2,2-trifluoroethoxy)-2-pyridinyl]methoxymethyl]-6-azaspiro[2.5]octane-6-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[[6-(2,2,2-trifluoroethoxy)-2-pyridinyl]methoxymethyl]-6-azaspiro[2.5]octane-6-carboxylate
PubChem CID155716675
Molecular FormulaC21H29F3N2O4
Molecular Weight430.47 g/mol
Exact Mass430.21
IUPAC Nametert-butyl (2R)-2-[[6-(2,2,2-trifluoroethoxy)-2-pyridinyl]methoxymethyl]-6-azaspiro[2.5]octane-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)C[C@H]2COCc1cccc(OCC(F)(F)F)n1
InChIInChI=1S/C21H29F3N2O4/c1-19(2,3)30-18(27)26-9-7-20(8-10-26)11-15(20)12-28-13-16-5-4-6-17(25-16)29-14-21(22,23)24/h4-6,15H,7-14H2,1-3H3/t15-/m0/s1
InChIKeyZRCOOBGQYSEYBL-HNNXBMFYSA-N
XLogP4.58
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.47
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[[6-(2,2,2-trifluoroethoxy)-2-pyridinyl]methoxymethyl]-6-azaspiro[2.5]octane-6-carboxylate?
The IUPAC name of tert-butyl (2R)-2-[[6-(2,2,2-trifluoroethoxy)-2-pyridinyl]methoxymethyl]-6-azaspiro[2.5]octane-6-carboxylate (CID 155716675) is tert-butyl (2R)-2-[[6-(2,2,2-trifluoroethoxy)-2-pyridinyl]methoxymethyl]-6-azaspiro[2.5]octane-6-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-[[6-(2,2,2-trifluoroethoxy)-2-pyridinyl]methoxymethyl]-6-azaspiro[2.5]octane-6-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-[[6-(2,2,2-trifluoroethoxy)-2-pyridinyl]methoxymethyl]-6-azaspiro[2.5]octane-6-carboxylate is CC(C)(C)OC(=O)N1CCC2(CC1)C[C@H]2COCc1cccc(OCC(F)(F)F)n1.
What is the InChIKey of tert-butyl (2R)-2-[[6-(2,2,2-trifluoroethoxy)-2-pyridinyl]methoxymethyl]-6-azaspiro[2.5]octane-6-carboxylate?
The InChIKey is ZRCOOBGQYSEYBL-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H29F3N2O4/c1-19(2,3)30-18(27)26-9-7-20(8-10-26)11-15(20)12-28-13-16-5-4-6-17(25-16)29-14-21(22,23)24/h4-6,15H,7-14H2,1-3H3/t15-/m0/s1.
What are the key properties of tert-butyl (2R)-2-[[6-(2,2,2-trifluoroethoxy)-2-pyridinyl]methoxymethyl]-6-azaspiro[2.5]octane-6-carboxylate?
tert-butyl (2R)-2-[[6-(2,2,2-trifluoroethoxy)-2-pyridinyl]methoxymethyl]-6-azaspiro[2.5]octane-6-carboxylate has a molecular weight of 430.47 g/mol, XLogP of 4.58, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[[6-(2,2,2-trifluoroethoxy)-2-pyridinyl]methoxymethyl]-6-azaspiro[2.5]octane-6-carboxylate is sourced from PubChem (CID 155716675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).