tert-butyl 9-methyl-11-oxo-3-azaspiro[5.5]undec-9-ene-3-carboxylate

C16H25NO3 — CID 177462092

IUPACtert-butyl 9-methyl-11-oxo-3-azaspiro[5.5]undec-9-ene-3-carboxylate
SMILESCC1=CC(=O)C2(CC1)CCN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C16H25NO3/c1-12-5-6-16(13(18)11-12)7-9-17(10-8-16)14(19)20-15(2,3)4/h11H,5-10H2,1-4H3
InChIKeyLRLGVIHOJGCJJB-UHFFFAOYSA-N
MW279.38 g/mol
LogP3.31
Rot. Bonds

About tert-butyl 9-methyl-11-oxo-3-azaspiro[5.5]undec-9-ene-3-carboxylate

tert-butyl 9-methyl-11-oxo-3-azaspiro[5.5]undec-9-ene-3-carboxylate (PubChem CID 177462092) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is tert-butyl 9-methyl-11-oxo-3-azaspiro[5.5]undec-9-ene-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 9-methyl-11-oxo-3-azaspiro[5.5]undec-9-ene-3-carboxylate
PubChem CID177462092
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC Nametert-butyl 9-methyl-11-oxo-3-azaspiro[5.5]undec-9-ene-3-carboxylate
SMILESCC1=CC(=O)C2(CC1)CCN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C16H25NO3/c1-12-5-6-16(13(18)11-12)7-9-17(10-8-16)14(19)20-15(2,3)4/h11H,5-10H2,1-4H3
InChIKeyLRLGVIHOJGCJJB-UHFFFAOYSA-N
XLogP3.31
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 5-oxo-2,9-diazaspiro[5.5]undecane-9-carboxylate
CID 82379509
tert-butyl 4,4-dimethyl-5-oxoazepane-1-carboxylate
CID 118230377
tert-butyl 4-hydroxy-4-methylpiperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate
CID 160805551
tert-butyl 4-methylidene-8-azaspiro[4.5]dec-2-ene-8-carboxylate
CID 146542247
tert-butyl 2-methoxy-1,3-dioxo-2,8-diazaspiro[4.5]decane-8-carboxylate
CID 14371816
tert-butyl 3-oxospiro[4,5-dihydro-2H-indene-1,4'-piperidine]-1'-carboxylate
CID 22070693
tert-butyl 4-oxopiperidine-1-carboxylate;methane
CID 156835039
tert-butyl 6-azaspiro[2.5]octane-6-carboxylate;methane
CID 177036398
tert-butyl (3S)-3-(hydroxymethyl)-1-oxo-2-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 97312173
tert-butyl 3-oxo-2-phenyl-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 59688382
tert-butyl spiro[bicyclo[4.2.0]octa-1,3,5-triene-7,4'-piperidine]-1'-carboxylate
CID 146553615
tert-butyl 4-hydroxy-4-[(1S)-2-oxocyclopentyl]piperidine-1-carboxylate
CID 124747622

Frequently Asked Questions

What is the IUPAC name of tert-butyl 9-methyl-11-oxo-3-azaspiro[5.5]undec-9-ene-3-carboxylate?
The IUPAC name of tert-butyl 9-methyl-11-oxo-3-azaspiro[5.5]undec-9-ene-3-carboxylate (CID 177462092) is tert-butyl 9-methyl-11-oxo-3-azaspiro[5.5]undec-9-ene-3-carboxylate.
What is the SMILES notation for tert-butyl 9-methyl-11-oxo-3-azaspiro[5.5]undec-9-ene-3-carboxylate?
The canonical SMILES for tert-butyl 9-methyl-11-oxo-3-azaspiro[5.5]undec-9-ene-3-carboxylate is CC1=CC(=O)C2(CC1)CCN(C(=O)OC(C)(C)C)CC2.
What is the InChIKey of tert-butyl 9-methyl-11-oxo-3-azaspiro[5.5]undec-9-ene-3-carboxylate?
The InChIKey is LRLGVIHOJGCJJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3/c1-12-5-6-16(13(18)11-12)7-9-17(10-8-16)14(19)20-15(2,3)4/h11H,5-10H2,1-4H3.
What are the key properties of tert-butyl 9-methyl-11-oxo-3-azaspiro[5.5]undec-9-ene-3-carboxylate?
tert-butyl 9-methyl-11-oxo-3-azaspiro[5.5]undec-9-ene-3-carboxylate has a molecular weight of 279.38 g/mol, XLogP of 3.31, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 9-methyl-11-oxo-3-azaspiro[5.5]undec-9-ene-3-carboxylate is sourced from PubChem (CID 177462092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).