6-O-tert-butyl 2-O-methyl 4-fluoro-6-azaspiro[2.5]octane-2,6-dicarboxylate

C14H22FNO4 — CID 155600964

IUPAC6-O-tert-butyl 2-O-methyl 4-fluoro-6-azaspiro[2.5]octane-2,6-dicarboxylate
SMILESCOC(=O)C1CC12CCN(C(=O)OC(C)(C)C)CC2F
InChIInChI=1S/C14H22FNO4/c1-13(2,3)20-12(18)16-6-5-14(10(15)8-16)7-9(14)11(17)19-4/h9-10H,5-8H2,1-4H3
InChIKeyXHYLCFCAWMYVEA-UHFFFAOYSA-N
MW287.33 g/mol
LogP2.14
Rot. Bonds1

About 6-O-tert-butyl 2-O-methyl 4-fluoro-6-azaspiro[2.5]octane-2,6-dicarboxylate

6-O-tert-butyl 2-O-methyl 4-fluoro-6-azaspiro[2.5]octane-2,6-dicarboxylate (PubChem CID 155600964) has the molecular formula C14H22FNO4 and a molecular weight of 287.33 g/mol. Its IUPAC name is 6-O-tert-butyl 2-O-methyl 4-fluoro-6-azaspiro[2.5]octane-2,6-dicarboxylate.

Molecular Properties

Compound Name6-O-tert-butyl 2-O-methyl 4-fluoro-6-azaspiro[2.5]octane-2,6-dicarboxylate
PubChem CID155600964
Molecular FormulaC14H22FNO4
Molecular Weight287.33 g/mol
Exact Mass287.15
IUPAC Name6-O-tert-butyl 2-O-methyl 4-fluoro-6-azaspiro[2.5]octane-2,6-dicarboxylate
SMILESCOC(=O)C1CC12CCN(C(=O)OC(C)(C)C)CC2F
InChIInChI=1S/C14H22FNO4/c1-13(2,3)20-12(18)16-6-5-14(10(15)8-16)7-9(14)11(17)19-4/h9-10H,5-8H2,1-4H3
InChIKeyXHYLCFCAWMYVEA-UHFFFAOYSA-N
XLogP2.14
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.33
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-O-tert-butyl 2-O-methyl 4-fluoro-6-azaspiro[2.5]octane-2,6-dicarboxylate?
The IUPAC name of 6-O-tert-butyl 2-O-methyl 4-fluoro-6-azaspiro[2.5]octane-2,6-dicarboxylate (CID 155600964) is 6-O-tert-butyl 2-O-methyl 4-fluoro-6-azaspiro[2.5]octane-2,6-dicarboxylate.
What is the SMILES notation for 6-O-tert-butyl 2-O-methyl 4-fluoro-6-azaspiro[2.5]octane-2,6-dicarboxylate?
The canonical SMILES for 6-O-tert-butyl 2-O-methyl 4-fluoro-6-azaspiro[2.5]octane-2,6-dicarboxylate is COC(=O)C1CC12CCN(C(=O)OC(C)(C)C)CC2F.
What is the InChIKey of 6-O-tert-butyl 2-O-methyl 4-fluoro-6-azaspiro[2.5]octane-2,6-dicarboxylate?
The InChIKey is XHYLCFCAWMYVEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22FNO4/c1-13(2,3)20-12(18)16-6-5-14(10(15)8-16)7-9(14)11(17)19-4/h9-10H,5-8H2,1-4H3.
What are the key properties of 6-O-tert-butyl 2-O-methyl 4-fluoro-6-azaspiro[2.5]octane-2,6-dicarboxylate?
6-O-tert-butyl 2-O-methyl 4-fluoro-6-azaspiro[2.5]octane-2,6-dicarboxylate has a molecular weight of 287.33 g/mol, XLogP of 2.14, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-tert-butyl 2-O-methyl 4-fluoro-6-azaspiro[2.5]octane-2,6-dicarboxylate is sourced from PubChem (CID 155600964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).