5-O-tert-butyl 7-O-methyl 2,2-difluoro-5-azaspiro[2.5]octane-5,7-dicarboxylate

C14H21F2NO4 — CID 146528304

IUPAC5-O-tert-butyl 7-O-methyl 2,2-difluoro-5-azaspiro[2.5]octane-5,7-dicarboxylate
SMILESCOC(=O)C1CN(C(=O)OC(C)(C)C)CC2(C1)CC2(F)F
InChIInChI=1S/C14H21F2NO4/c1-12(2,3)21-11(19)17-6-9(10(18)20-4)5-13(8-17)7-14(13,15)16/h9H,5-8H2,1-4H3
InChIKeyCNGYMPFPEOOLHG-UHFFFAOYSA-N
MW305.32 g/mol
LogP2.44
Rot. Bonds1

About 5-O-tert-butyl 7-O-methyl 2,2-difluoro-5-azaspiro[2.5]octane-5,7-dicarboxylate

5-O-tert-butyl 7-O-methyl 2,2-difluoro-5-azaspiro[2.5]octane-5,7-dicarboxylate (PubChem CID 146528304) has the molecular formula C14H21F2NO4 and a molecular weight of 305.32 g/mol. Its IUPAC name is 5-O-tert-butyl 7-O-methyl 2,2-difluoro-5-azaspiro[2.5]octane-5,7-dicarboxylate.

Molecular Properties

Compound Name5-O-tert-butyl 7-O-methyl 2,2-difluoro-5-azaspiro[2.5]octane-5,7-dicarboxylate
PubChem CID146528304
Molecular FormulaC14H21F2NO4
Molecular Weight305.32 g/mol
Exact Mass305.14
IUPAC Name5-O-tert-butyl 7-O-methyl 2,2-difluoro-5-azaspiro[2.5]octane-5,7-dicarboxylate
SMILESCOC(=O)C1CN(C(=O)OC(C)(C)C)CC2(C1)CC2(F)F
InChIInChI=1S/C14H21F2NO4/c1-12(2,3)21-11(19)17-6-9(10(18)20-4)5-13(8-17)7-14(13,15)16/h9H,5-8H2,1-4H3
InChIKeyCNGYMPFPEOOLHG-UHFFFAOYSA-N
XLogP2.44
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.32
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-O-tert-butyl 7-O-methyl 2,2-difluoro-5-azaspiro[2.5]octane-5,7-dicarboxylate?
The IUPAC name of 5-O-tert-butyl 7-O-methyl 2,2-difluoro-5-azaspiro[2.5]octane-5,7-dicarboxylate (CID 146528304) is 5-O-tert-butyl 7-O-methyl 2,2-difluoro-5-azaspiro[2.5]octane-5,7-dicarboxylate.
What is the SMILES notation for 5-O-tert-butyl 7-O-methyl 2,2-difluoro-5-azaspiro[2.5]octane-5,7-dicarboxylate?
The canonical SMILES for 5-O-tert-butyl 7-O-methyl 2,2-difluoro-5-azaspiro[2.5]octane-5,7-dicarboxylate is COC(=O)C1CN(C(=O)OC(C)(C)C)CC2(C1)CC2(F)F.
What is the InChIKey of 5-O-tert-butyl 7-O-methyl 2,2-difluoro-5-azaspiro[2.5]octane-5,7-dicarboxylate?
The InChIKey is CNGYMPFPEOOLHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F2NO4/c1-12(2,3)21-11(19)17-6-9(10(18)20-4)5-13(8-17)7-14(13,15)16/h9H,5-8H2,1-4H3.
What are the key properties of 5-O-tert-butyl 7-O-methyl 2,2-difluoro-5-azaspiro[2.5]octane-5,7-dicarboxylate?
5-O-tert-butyl 7-O-methyl 2,2-difluoro-5-azaspiro[2.5]octane-5,7-dicarboxylate has a molecular weight of 305.32 g/mol, XLogP of 2.44, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-tert-butyl 7-O-methyl 2,2-difluoro-5-azaspiro[2.5]octane-5,7-dicarboxylate is sourced from PubChem (CID 146528304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).