2-O-tert-butyl 5-O-methyl (5S)-5-fluoro-2,7-diazaspiro[3.4]octane-2,5-dicarboxylate

C13H21FN2O4 — CID 155895639

IUPAC2-O-tert-butyl 5-O-methyl (5S)-5-fluoro-2,7-diazaspiro[3.4]octane-2,5-dicarboxylate
SMILESCOC(=O)[C@@]1(F)CNCC12CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C13H21FN2O4/c1-11(2,3)20-10(18)16-7-12(8-16)5-15-6-13(12,14)9(17)19-4/h15H,5-8H2,1-4H3/t13-/m0/s1
InChIKeyOZLUWMFRVJVADU-ZDUSSCGKSA-N
MW288.32 g/mol
LogP0.71
Rot. Bonds1

About 2-O-tert-butyl 5-O-methyl (5S)-5-fluoro-2,7-diazaspiro[3.4]octane-2,5-dicarboxylate

2-O-tert-butyl 5-O-methyl (5S)-5-fluoro-2,7-diazaspiro[3.4]octane-2,5-dicarboxylate (PubChem CID 155895639) has the molecular formula C13H21FN2O4 and a molecular weight of 288.32 g/mol. Its IUPAC name is 2-O-tert-butyl 5-O-methyl (5S)-5-fluoro-2,7-diazaspiro[3.4]octane-2,5-dicarboxylate.

Molecular Properties

Compound Name2-O-tert-butyl 5-O-methyl (5S)-5-fluoro-2,7-diazaspiro[3.4]octane-2,5-dicarboxylate
PubChem CID155895639
Molecular FormulaC13H21FN2O4
Molecular Weight288.32 g/mol
Exact Mass288.15
IUPAC Name2-O-tert-butyl 5-O-methyl (5S)-5-fluoro-2,7-diazaspiro[3.4]octane-2,5-dicarboxylate
SMILESCOC(=O)[C@@]1(F)CNCC12CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C13H21FN2O4/c1-11(2,3)20-10(18)16-7-12(8-16)5-15-6-13(12,14)9(17)19-4/h15H,5-8H2,1-4H3/t13-/m0/s1
InChIKeyOZLUWMFRVJVADU-ZDUSSCGKSA-N
XLogP0.71
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.32
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-O-tert-butyl 5-O-methyl (5S)-5-fluoro-2,7-diazaspiro[3.4]octane-2,5-dicarboxylate?
The IUPAC name of 2-O-tert-butyl 5-O-methyl (5S)-5-fluoro-2,7-diazaspiro[3.4]octane-2,5-dicarboxylate (CID 155895639) is 2-O-tert-butyl 5-O-methyl (5S)-5-fluoro-2,7-diazaspiro[3.4]octane-2,5-dicarboxylate.
What is the SMILES notation for 2-O-tert-butyl 5-O-methyl (5S)-5-fluoro-2,7-diazaspiro[3.4]octane-2,5-dicarboxylate?
The canonical SMILES for 2-O-tert-butyl 5-O-methyl (5S)-5-fluoro-2,7-diazaspiro[3.4]octane-2,5-dicarboxylate is COC(=O)[C@@]1(F)CNCC12CN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of 2-O-tert-butyl 5-O-methyl (5S)-5-fluoro-2,7-diazaspiro[3.4]octane-2,5-dicarboxylate?
The InChIKey is OZLUWMFRVJVADU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H21FN2O4/c1-11(2,3)20-10(18)16-7-12(8-16)5-15-6-13(12,14)9(17)19-4/h15H,5-8H2,1-4H3/t13-/m0/s1.
What are the key properties of 2-O-tert-butyl 5-O-methyl (5S)-5-fluoro-2,7-diazaspiro[3.4]octane-2,5-dicarboxylate?
2-O-tert-butyl 5-O-methyl (5S)-5-fluoro-2,7-diazaspiro[3.4]octane-2,5-dicarboxylate has a molecular weight of 288.32 g/mol, XLogP of 0.71, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-tert-butyl 5-O-methyl (5S)-5-fluoro-2,7-diazaspiro[3.4]octane-2,5-dicarboxylate is sourced from PubChem (CID 155895639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).