2-O-tert-butyl 3-O-ethyl 8,8-difluoro-2-azaspiro[4.5]decane-2,3-dicarboxylate

C17H27F2NO4 — CID 168976205

IUPAC2-O-tert-butyl 3-O-ethyl 8,8-difluoro-2-azaspiro[4.5]decane-2,3-dicarboxylate
SMILESCCOC(=O)C1CC2(CCC(F)(F)CC2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H27F2NO4/c1-5-23-13(21)12-10-16(6-8-17(18,19)9-7-16)11-20(12)14(22)24-15(2,3)4/h12H,5-11H2,1-4H3
InChIKeyWAIHWABHRIIMPG-UHFFFAOYSA-N
MW347.40 g/mol
LogP3.75
Rot. Bonds2

About 2-O-tert-butyl 3-O-ethyl 8,8-difluoro-2-azaspiro[4.5]decane-2,3-dicarboxylate

2-O-tert-butyl 3-O-ethyl 8,8-difluoro-2-azaspiro[4.5]decane-2,3-dicarboxylate (PubChem CID 168976205) has the molecular formula C17H27F2NO4 and a molecular weight of 347.40 g/mol. Its IUPAC name is 2-O-tert-butyl 3-O-ethyl 8,8-difluoro-2-azaspiro[4.5]decane-2,3-dicarboxylate.

Molecular Properties

Compound Name2-O-tert-butyl 3-O-ethyl 8,8-difluoro-2-azaspiro[4.5]decane-2,3-dicarboxylate
PubChem CID168976205
Molecular FormulaC17H27F2NO4
Molecular Weight347.40 g/mol
Exact Mass347.19
IUPAC Name2-O-tert-butyl 3-O-ethyl 8,8-difluoro-2-azaspiro[4.5]decane-2,3-dicarboxylate
SMILESCCOC(=O)C1CC2(CCC(F)(F)CC2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H27F2NO4/c1-5-23-13(21)12-10-16(6-8-17(18,19)9-7-16)11-20(12)14(22)24-15(2,3)4/h12H,5-11H2,1-4H3
InChIKeyWAIHWABHRIIMPG-UHFFFAOYSA-N
XLogP3.75
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.40
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-O-tert-butyl 3-O-ethyl 8,8-difluoro-2-azaspiro[4.5]decane-2,3-dicarboxylate?
The IUPAC name of 2-O-tert-butyl 3-O-ethyl 8,8-difluoro-2-azaspiro[4.5]decane-2,3-dicarboxylate (CID 168976205) is 2-O-tert-butyl 3-O-ethyl 8,8-difluoro-2-azaspiro[4.5]decane-2,3-dicarboxylate.
What is the SMILES notation for 2-O-tert-butyl 3-O-ethyl 8,8-difluoro-2-azaspiro[4.5]decane-2,3-dicarboxylate?
The canonical SMILES for 2-O-tert-butyl 3-O-ethyl 8,8-difluoro-2-azaspiro[4.5]decane-2,3-dicarboxylate is CCOC(=O)C1CC2(CCC(F)(F)CC2)CN1C(=O)OC(C)(C)C.
What is the InChIKey of 2-O-tert-butyl 3-O-ethyl 8,8-difluoro-2-azaspiro[4.5]decane-2,3-dicarboxylate?
The InChIKey is WAIHWABHRIIMPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27F2NO4/c1-5-23-13(21)12-10-16(6-8-17(18,19)9-7-16)11-20(12)14(22)24-15(2,3)4/h12H,5-11H2,1-4H3.
What are the key properties of 2-O-tert-butyl 3-O-ethyl 8,8-difluoro-2-azaspiro[4.5]decane-2,3-dicarboxylate?
2-O-tert-butyl 3-O-ethyl 8,8-difluoro-2-azaspiro[4.5]decane-2,3-dicarboxylate has a molecular weight of 347.40 g/mol, XLogP of 3.75, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-tert-butyl 3-O-ethyl 8,8-difluoro-2-azaspiro[4.5]decane-2,3-dicarboxylate is sourced from PubChem (CID 168976205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).