tert-butyl 6-oxo-2-azaspiro[3.3]heptane-2-carboxylate;spiro[3.3]heptan-2-one;2,2,2-trifluoroacetaldehyde

C20H28F3NO5 — CID 165071041

IUPACtert-butyl 6-oxo-2-azaspiro[3.3]heptane-2-carboxylate;spiro[3.3]heptan-2-one;2,2,2-trifluoroacetaldehyde
SMILESCC(C)(C)OC(=O)N1CC2(CC(=O)C2)C1.O=C1CC2(CCC2)C1.O=CC(F)(F)F
InChIInChI=1S/C11H17NO3.C7H10O.C2HF3O/c1-10(2,3)15-9(14)12-6-11(7-12)4-8(13)5-11;8-6-4-7(5-6)2-1-3-7;3-2(4,5)1-6/h4-7H2,1-3H3;1-5H2;1H
InChIKeySTLNLZCXOBQFKM-UHFFFAOYSA-N
MW419.44 g/mol
LogP3.85
Rot. Bonds

About tert-butyl 6-oxo-2-azaspiro[3.3]heptane-2-carboxylate;spiro[3.3]heptan-2-one;2,2,2-trifluoroacetaldehyde

tert-butyl 6-oxo-2-azaspiro[3.3]heptane-2-carboxylate;spiro[3.3]heptan-2-one;2,2,2-trifluoroacetaldehyde (PubChem CID 165071041) has the molecular formula C20H28F3NO5 and a molecular weight of 419.44 g/mol. Its IUPAC name is tert-butyl 6-oxo-2-azaspiro[3.3]heptane-2-carboxylate;spiro[3.3]heptan-2-one;2,2,2-trifluoroacetaldehyde.

Molecular Properties

Compound Nametert-butyl 6-oxo-2-azaspiro[3.3]heptane-2-carboxylate;spiro[3.3]heptan-2-one;2,2,2-trifluoroacetaldehyde
PubChem CID165071041
Molecular FormulaC20H28F3NO5
Molecular Weight419.44 g/mol
Exact Mass419.19
IUPAC Nametert-butyl 6-oxo-2-azaspiro[3.3]heptane-2-carboxylate;spiro[3.3]heptan-2-one;2,2,2-trifluoroacetaldehyde
SMILESCC(C)(C)OC(=O)N1CC2(CC(=O)C2)C1.O=C1CC2(CCC2)C1.O=CC(F)(F)F
InChIInChI=1S/C11H17NO3.C7H10O.C2HF3O/c1-10(2,3)15-9(14)12-6-11(7-12)4-8(13)5-11;8-6-4-7(5-6)2-1-3-7;3-2(4,5)1-6/h4-7H2,1-3H3;1-5H2;1H
InChIKeySTLNLZCXOBQFKM-UHFFFAOYSA-N
XLogP3.85
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.44
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 7-oxo-5-azaspiro[2.5]octane-5-carboxylate
CID 131407351
tert-butyl 6-(2-oxopropylidene)-2-azaspiro[3.3]heptane-2-carboxylate
CID 155591898
tert-butyl 6-(dimethylhydrazinylidene)-2-azaspiro[3.3]heptane-2-carboxylate
CID 168975531
tert-butyl 7-azaspiro[3.5]nonane-7-carboxylate
CID 130609664
tert-butyl 6-formyl-2-azaspiro[3.3]heptane-2-carboxylate
CID 146470104
tert-butyl 6-methyl-2,6-diazaspiro[3.3]heptane-2-carboxylate;ethane
CID 144686266
tert-butyl 6-oxo-7-prop-2-enyl-2-azaspiro[3.4]octane-2-carboxylate
CID 146276977
tert-butyl 2,7-diazaspiro[3.5]nonane-2-carboxylate;ethane
CID 168901437
tert-butyl 7-(methoxymethylidene)-2-azaspiro[3.5]nonane-2-carboxylate
CID 170699661
tert-butyl 5-oxo-2-azaspiro[3.5]non-6-ene-2-carboxylate
CID 176544846
tert-butyl (3aS,6aS)-3a,6a-difluoro-3-oxo-1,2,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 99725778
CID 176582761
CID 176582761

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-oxo-2-azaspiro[3.3]heptane-2-carboxylate;spiro[3.3]heptan-2-one;2,2,2-trifluoroacetaldehyde?
The IUPAC name of tert-butyl 6-oxo-2-azaspiro[3.3]heptane-2-carboxylate;spiro[3.3]heptan-2-one;2,2,2-trifluoroacetaldehyde (CID 165071041) is tert-butyl 6-oxo-2-azaspiro[3.3]heptane-2-carboxylate;spiro[3.3]heptan-2-one;2,2,2-trifluoroacetaldehyde.
What is the SMILES notation for tert-butyl 6-oxo-2-azaspiro[3.3]heptane-2-carboxylate;spiro[3.3]heptan-2-one;2,2,2-trifluoroacetaldehyde?
The canonical SMILES for tert-butyl 6-oxo-2-azaspiro[3.3]heptane-2-carboxylate;spiro[3.3]heptan-2-one;2,2,2-trifluoroacetaldehyde is CC(C)(C)OC(=O)N1CC2(CC(=O)C2)C1.O=C1CC2(CCC2)C1.O=CC(F)(F)F.
What is the InChIKey of tert-butyl 6-oxo-2-azaspiro[3.3]heptane-2-carboxylate;spiro[3.3]heptan-2-one;2,2,2-trifluoroacetaldehyde?
The InChIKey is STLNLZCXOBQFKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO3.C7H10O.C2HF3O/c1-10(2,3)15-9(14)12-6-11(7-12)4-8(13)5-11;8-6-4-7(5-6)2-1-3-7;3-2(4,5)1-6/h4-7H2,1-3H3;1-5H2;1H.
What are the key properties of tert-butyl 6-oxo-2-azaspiro[3.3]heptane-2-carboxylate;spiro[3.3]heptan-2-one;2,2,2-trifluoroacetaldehyde?
tert-butyl 6-oxo-2-azaspiro[3.3]heptane-2-carboxylate;spiro[3.3]heptan-2-one;2,2,2-trifluoroacetaldehyde has a molecular weight of 419.44 g/mol, XLogP of 3.85, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-oxo-2-azaspiro[3.3]heptane-2-carboxylate;spiro[3.3]heptan-2-one;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 165071041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).