tert-butyl 9-isocyano-7,7-dimethyl-8-oxo-2-azaspiro[4.5]decane-2-carboxylate

C17H26N2O3 — CID 169023978

IUPACtert-butyl 9-isocyano-7,7-dimethyl-8-oxo-2-azaspiro[4.5]decane-2-carboxylate
SMILES[C-]#[N+]C1CC2(CCN(C(=O)OC(C)(C)C)C2)CC(C)(C)C1=O
InChIInChI=1S/C17H26N2O3/c1-15(2,3)22-14(21)19-8-7-17(11-19)9-12(18-6)13(20)16(4,5)10-17/h12H,7-11H2,1-5H3
InChIKeyKQTKWOQFPZVWMI-UHFFFAOYSA-N
MW306.41 g/mol
LogP3.29
Rot. Bonds

About tert-butyl 9-isocyano-7,7-dimethyl-8-oxo-2-azaspiro[4.5]decane-2-carboxylate

tert-butyl 9-isocyano-7,7-dimethyl-8-oxo-2-azaspiro[4.5]decane-2-carboxylate (PubChem CID 169023978) has the molecular formula C17H26N2O3 and a molecular weight of 306.41 g/mol. Its IUPAC name is tert-butyl 9-isocyano-7,7-dimethyl-8-oxo-2-azaspiro[4.5]decane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 9-isocyano-7,7-dimethyl-8-oxo-2-azaspiro[4.5]decane-2-carboxylate
PubChem CID169023978
Molecular FormulaC17H26N2O3
Molecular Weight306.41 g/mol
Exact Mass306.19
IUPAC Nametert-butyl 9-isocyano-7,7-dimethyl-8-oxo-2-azaspiro[4.5]decane-2-carboxylate
SMILES[C-]#[N+]C1CC2(CCN(C(=O)OC(C)(C)C)C2)CC(C)(C)C1=O
InChIInChI=1S/C17H26N2O3/c1-15(2,3)22-14(21)19-8-7-17(11-19)9-12(18-6)13(20)16(4,5)10-17/h12H,7-11H2,1-5H3
InChIKeyKQTKWOQFPZVWMI-UHFFFAOYSA-N
XLogP3.29
TPSA50.97 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 7-isocyano-5,5,8a-trimethyl-6-oxo-1,3,4,4a,7,8-hexahydroisoquinoline-2-carboxylate
CID 153279066
tert-butyl 7,9-dimethyl-8-oxo-2-azaspiro[4.5]decane-2-carboxylate
CID 134201957
tert-butyl 2-methyl-6-azaspiro[3.4]octane-6-carboxylate
CID 144719040
tert-butyl 2-amino-6-azaspiro[3.4]octane-6-carboxylate
CID 56962195
6-[(2-methylpropan-2-yl)oxycarbonyl]-6-azaspiro[3.4]octane-2-carboxylate
CID 134129306
tert-butyl (5R)-8-hydroxy-2-azaspiro[4.4]nonane-2-carboxylate
CID 163302209
tert-butyl 7-methyl-2,7-diazaspiro[4.4]nonane-2-carboxylate
CID 118994126
tert-butyl 8-amino-2-azaspiro[4.5]decane-2-carboxylate
CID 71630735
tert-butyl (5R,7S,8R)-8-hydroxy-7-methyl-2-azaspiro[4.5]decane-2-carboxylate
CID 163396496
tert-butyl 7-cyclopropyl-2,7-diazaspiro[4.4]nonane-2-carboxylate
CID 90426746
tert-butyl 4,4-dimethyl-3-oxopiperidine-1-carboxylate
CID 86276531
tert-butyl 2-acetyl-2,7-diazaspiro[3.5]nonane-7-carboxylate;ethane
CID 176939645

Frequently Asked Questions

What is the IUPAC name of tert-butyl 9-isocyano-7,7-dimethyl-8-oxo-2-azaspiro[4.5]decane-2-carboxylate?
The IUPAC name of tert-butyl 9-isocyano-7,7-dimethyl-8-oxo-2-azaspiro[4.5]decane-2-carboxylate (CID 169023978) is tert-butyl 9-isocyano-7,7-dimethyl-8-oxo-2-azaspiro[4.5]decane-2-carboxylate.
What is the SMILES notation for tert-butyl 9-isocyano-7,7-dimethyl-8-oxo-2-azaspiro[4.5]decane-2-carboxylate?
The canonical SMILES for tert-butyl 9-isocyano-7,7-dimethyl-8-oxo-2-azaspiro[4.5]decane-2-carboxylate is [C-]#[N+]C1CC2(CCN(C(=O)OC(C)(C)C)C2)CC(C)(C)C1=O.
What is the InChIKey of tert-butyl 9-isocyano-7,7-dimethyl-8-oxo-2-azaspiro[4.5]decane-2-carboxylate?
The InChIKey is KQTKWOQFPZVWMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O3/c1-15(2,3)22-14(21)19-8-7-17(11-19)9-12(18-6)13(20)16(4,5)10-17/h12H,7-11H2,1-5H3.
What are the key properties of tert-butyl 9-isocyano-7,7-dimethyl-8-oxo-2-azaspiro[4.5]decane-2-carboxylate?
tert-butyl 9-isocyano-7,7-dimethyl-8-oxo-2-azaspiro[4.5]decane-2-carboxylate has a molecular weight of 306.41 g/mol, XLogP of 3.29, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 9-isocyano-7,7-dimethyl-8-oxo-2-azaspiro[4.5]decane-2-carboxylate is sourced from PubChem (CID 169023978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).