8-O-tert-butyl 4-O-methyl 2-fluoro-3-oxo-8-azaspiro[4.5]dec-1-ene-4,8-dicarboxylate

C16H22FNO5 — CID 177162747

IUPAC8-O-tert-butyl 4-O-methyl 2-fluoro-3-oxo-8-azaspiro[4.5]dec-1-ene-4,8-dicarboxylate
SMILESCOC(=O)C1C(=O)C(F)=CC12CCN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C16H22FNO5/c1-15(2,3)23-14(21)18-7-5-16(6-8-18)9-10(17)12(19)11(16)13(20)22-4/h9,11H,5-8H2,1-4H3
InChIKeyRXCQMGJWBQINPC-UHFFFAOYSA-N
MW327.35 g/mol
LogP2.23
Rot. Bonds1

About 8-O-tert-butyl 4-O-methyl 2-fluoro-3-oxo-8-azaspiro[4.5]dec-1-ene-4,8-dicarboxylate

8-O-tert-butyl 4-O-methyl 2-fluoro-3-oxo-8-azaspiro[4.5]dec-1-ene-4,8-dicarboxylate (PubChem CID 177162747) has the molecular formula C16H22FNO5 and a molecular weight of 327.35 g/mol. Its IUPAC name is 8-O-tert-butyl 4-O-methyl 2-fluoro-3-oxo-8-azaspiro[4.5]dec-1-ene-4,8-dicarboxylate.

Molecular Properties

Compound Name8-O-tert-butyl 4-O-methyl 2-fluoro-3-oxo-8-azaspiro[4.5]dec-1-ene-4,8-dicarboxylate
PubChem CID177162747
Molecular FormulaC16H22FNO5
Molecular Weight327.35 g/mol
Exact Mass327.15
IUPAC Name8-O-tert-butyl 4-O-methyl 2-fluoro-3-oxo-8-azaspiro[4.5]dec-1-ene-4,8-dicarboxylate
SMILESCOC(=O)C1C(=O)C(F)=CC12CCN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C16H22FNO5/c1-15(2,3)23-14(21)18-7-5-16(6-8-18)9-10(17)12(19)11(16)13(20)22-4/h9,11H,5-8H2,1-4H3
InChIKeyRXCQMGJWBQINPC-UHFFFAOYSA-N
XLogP2.23
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.35
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

8-O-tert-butyl 4-O-methyl 2-methyl-3-oxo-1-thia-8-azaspiro[4.5]decane-4,8-dicarboxylate
CID 176829931
1-O-tert-butyl 4-O-methyl 4-fluoropiperidine-1,4-dicarboxylate
CID 67487447
tert-butyl 4-methyl-3-oxo-8-azaspiro[4.5]dec-1-ene-8-carboxylate
CID 176829524
8-O-tert-butyl 3-O-methyl (3S,4S)-4-hydroxy-8-azaspiro[4.5]decane-3,8-dicarboxylate
CID 97111241
3-O-tert-butyl 10-O-methyl 3-azaspiro[5.5]undecane-3,10-dicarboxylate
CID 171921915
tert-butyl 4-tert-butyl-4-methylpiperidine-1-carboxylate
CID 122487124
4-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 168692885
1-O'-tert-butyl 2-O-methyl spiro[2,3-dihydrochromene-4,4'-piperidine]-1',2-dicarboxylate
CID 131638046
1-O'-tert-butyl 2-O-methyl (2S)-spiro[2,3-dihydrochromene-4,4'-piperidine]-1',2-dicarboxylate
CID 125247753
tert-butyl 4,4-difluoro-5-methylideneazepane-1-carboxylate
CID 138039661
tert-butyl (1R)-1-amino-5-fluorospiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate
CID 96530623
1-O-tert-butyl 4-O-methyl (4R)-5-oxoazepane-1,4-dicarboxylate
CID 97032423

Frequently Asked Questions

What is the IUPAC name of 8-O-tert-butyl 4-O-methyl 2-fluoro-3-oxo-8-azaspiro[4.5]dec-1-ene-4,8-dicarboxylate?
The IUPAC name of 8-O-tert-butyl 4-O-methyl 2-fluoro-3-oxo-8-azaspiro[4.5]dec-1-ene-4,8-dicarboxylate (CID 177162747) is 8-O-tert-butyl 4-O-methyl 2-fluoro-3-oxo-8-azaspiro[4.5]dec-1-ene-4,8-dicarboxylate.
What is the SMILES notation for 8-O-tert-butyl 4-O-methyl 2-fluoro-3-oxo-8-azaspiro[4.5]dec-1-ene-4,8-dicarboxylate?
The canonical SMILES for 8-O-tert-butyl 4-O-methyl 2-fluoro-3-oxo-8-azaspiro[4.5]dec-1-ene-4,8-dicarboxylate is COC(=O)C1C(=O)C(F)=CC12CCN(C(=O)OC(C)(C)C)CC2.
What is the InChIKey of 8-O-tert-butyl 4-O-methyl 2-fluoro-3-oxo-8-azaspiro[4.5]dec-1-ene-4,8-dicarboxylate?
The InChIKey is RXCQMGJWBQINPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FNO5/c1-15(2,3)23-14(21)18-7-5-16(6-8-18)9-10(17)12(19)11(16)13(20)22-4/h9,11H,5-8H2,1-4H3.
What are the key properties of 8-O-tert-butyl 4-O-methyl 2-fluoro-3-oxo-8-azaspiro[4.5]dec-1-ene-4,8-dicarboxylate?
8-O-tert-butyl 4-O-methyl 2-fluoro-3-oxo-8-azaspiro[4.5]dec-1-ene-4,8-dicarboxylate has a molecular weight of 327.35 g/mol, XLogP of 2.23, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-O-tert-butyl 4-O-methyl 2-fluoro-3-oxo-8-azaspiro[4.5]dec-1-ene-4,8-dicarboxylate is sourced from PubChem (CID 177162747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).