tert-butyl (5R,6R)-6-fluoro-1-oxa-8-azaspiro[4.5]decane-8-carboxylate;tert-butyl (5S,6R)-6-fluoro-1-oxa-8-azaspiro[4.5]decane-8-carboxylate

C26H44F2N2O6 — CID 159222803

IUPACtert-butyl (5R,6R)-6-fluoro-1-oxa-8-azaspiro[4.5]decane-8-carboxylate;tert-butyl (5S,6R)-6-fluoro-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@]2(CCCO2)[C@H](F)C1.CC(C)(C)OC(=O)N1CC[C@]2(CCCO2)[C@H](F)C1
InChIInChI=1S/2C13H22FNO3/c2*1-12(2,3)18-11(16)15-7-6-13(10(14)9-15)5-4-8-17-13/h2*10H,4-9H2,1-3H3/t10-,13+;10-,13-/m11/s1
InChIKeyKRXHMJVHBUMCSN-KKQVOBAHSA-N
MW518.64 g/mol
LogP5.03
Rot. Bonds

About tert-butyl (5R,6R)-6-fluoro-1-oxa-8-azaspiro[4.5]decane-8-carboxylate;tert-butyl (5S,6R)-6-fluoro-1-oxa-8-azaspiro[4.5]decane-8-carboxylate

tert-butyl (5R,6R)-6-fluoro-1-oxa-8-azaspiro[4.5]decane-8-carboxylate;tert-butyl (5S,6R)-6-fluoro-1-oxa-8-azaspiro[4.5]decane-8-carboxylate (PubChem CID 159222803) has the molecular formula C26H44F2N2O6 and a molecular weight of 518.64 g/mol. Its IUPAC name is tert-butyl (5R,6R)-6-fluoro-1-oxa-8-azaspiro[4.5]decane-8-carboxylate;tert-butyl (5S,6R)-6-fluoro-1-oxa-8-azaspiro[4.5]decane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl (5R,6R)-6-fluoro-1-oxa-8-azaspiro[4.5]decane-8-carboxylate;tert-butyl (5S,6R)-6-fluoro-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
PubChem CID159222803
Molecular FormulaC26H44F2N2O6
Molecular Weight518.64 g/mol
Exact Mass518.32
IUPAC Nametert-butyl (5R,6R)-6-fluoro-1-oxa-8-azaspiro[4.5]decane-8-carboxylate;tert-butyl (5S,6R)-6-fluoro-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@]2(CCCO2)[C@H](F)C1.CC(C)(C)OC(=O)N1CC[C@]2(CCCO2)[C@H](F)C1
InChIInChI=1S/2C13H22FNO3/c2*1-12(2,3)18-11(16)15-7-6-13(10(14)9-15)5-4-8-17-13/h2*10H,4-9H2,1-3H3/t10-,13+;10-,13-/m11/s1
InChIKeyKRXHMJVHBUMCSN-KKQVOBAHSA-N
XLogP5.03
TPSA77.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.64
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl (5R,6R)-6-fluoro-1-oxa-8-azaspiro[4.5]decane-8-carboxylate;tert-butyl (5S,6R)-6-fluoro-1-oxa-8-azaspiro[4.5]decane-8-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 6-fluoro-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 90176680
tert-butyl (5S,6R)-6-fluoro-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 90183866
tert-butyl 3-fluoro-4-hydroxy-4-(trifluoromethyl)piperidine-1-carboxylate
CID 129320024
tert-butyl (3R,4R)-4-cyclopropyl-3-fluoro-4-hydroxypiperidine-1-carboxylate
CID 118668070
tert-butyl (3S,4R)-4-(aminomethyl)-3-fluoro-4-methylpiperidine-1-carboxylate
CID 99770654
tert-butyl (3R,4S)-4-(acetamidomethyl)-3-fluoro-4-methylpiperidine-1-carboxylate
CID 97289992
tert-butyl 5-amino-3-azaspiro[5.5]undecane-3-carboxylate
CID 76850181
tert-butyl (6R)-11-amino-1-oxa-4-azaspiro[5.5]undecane-4-carboxylate
CID 155888677
tert-butyl (3R,4R)-4-fluoro-3-hydroxypiperidine-1-carboxylate
CID 67086934
(3R)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 97290035
tert-butyl 3-(4,4-difluoropiperidine-1-carbonyl)pyrrolidine-1-carboxylate
CID 163346934
tert-butyl 3-fluoro-1-oxa-9-azaspiro[4.6]undecane-9-carboxylate
CID 155896173

Frequently Asked Questions

What is the IUPAC name of tert-butyl (5R,6R)-6-fluoro-1-oxa-8-azaspiro[4.5]decane-8-carboxylate;tert-butyl (5S,6R)-6-fluoro-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?
The IUPAC name of tert-butyl (5R,6R)-6-fluoro-1-oxa-8-azaspiro[4.5]decane-8-carboxylate;tert-butyl (5S,6R)-6-fluoro-1-oxa-8-azaspiro[4.5]decane-8-carboxylate (CID 159222803) is tert-butyl (5R,6R)-6-fluoro-1-oxa-8-azaspiro[4.5]decane-8-carboxylate;tert-butyl (5S,6R)-6-fluoro-1-oxa-8-azaspiro[4.5]decane-8-carboxylate.
What is the SMILES notation for tert-butyl (5R,6R)-6-fluoro-1-oxa-8-azaspiro[4.5]decane-8-carboxylate;tert-butyl (5S,6R)-6-fluoro-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?
The canonical SMILES for tert-butyl (5R,6R)-6-fluoro-1-oxa-8-azaspiro[4.5]decane-8-carboxylate;tert-butyl (5S,6R)-6-fluoro-1-oxa-8-azaspiro[4.5]decane-8-carboxylate is CC(C)(C)OC(=O)N1CC[C@@]2(CCCO2)[C@H](F)C1.CC(C)(C)OC(=O)N1CC[C@]2(CCCO2)[C@H](F)C1.
What is the InChIKey of tert-butyl (5R,6R)-6-fluoro-1-oxa-8-azaspiro[4.5]decane-8-carboxylate;tert-butyl (5S,6R)-6-fluoro-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?
The InChIKey is KRXHMJVHBUMCSN-KKQVOBAHSA-N. The full InChI is InChI=1S/2C13H22FNO3/c2*1-12(2,3)18-11(16)15-7-6-13(10(14)9-15)5-4-8-17-13/h2*10H,4-9H2,1-3H3/t10-,13+;10-,13-/m11/s1.
What are the key properties of tert-butyl (5R,6R)-6-fluoro-1-oxa-8-azaspiro[4.5]decane-8-carboxylate;tert-butyl (5S,6R)-6-fluoro-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?
tert-butyl (5R,6R)-6-fluoro-1-oxa-8-azaspiro[4.5]decane-8-carboxylate;tert-butyl (5S,6R)-6-fluoro-1-oxa-8-azaspiro[4.5]decane-8-carboxylate has a molecular weight of 518.64 g/mol, XLogP of 5.03, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (5R,6R)-6-fluoro-1-oxa-8-azaspiro[4.5]decane-8-carboxylate;tert-butyl (5S,6R)-6-fluoro-1-oxa-8-azaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 159222803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).