tert-butyl 3-hydroxyimino-1-oxa-9-azaspiro[5.5]undecane-9-carboxylate

C14H24N2O4 — CID 156693580

IUPACtert-butyl 3-hydroxyimino-1-oxa-9-azaspiro[5.5]undecane-9-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CCC(=NO)CO2)CC1
InChIInChI=1S/C14H24N2O4/c1-13(2,3)20-12(17)16-8-6-14(7-9-16)5-4-11(15-18)10-19-14/h18H,4-10H2,1-3H3
InChIKeyMIRPUUZCYQHKJF-UHFFFAOYSA-N
MW284.36 g/mol
LogP2.40
Rot. Bonds

About tert-butyl 3-hydroxyimino-1-oxa-9-azaspiro[5.5]undecane-9-carboxylate

tert-butyl 3-hydroxyimino-1-oxa-9-azaspiro[5.5]undecane-9-carboxylate (PubChem CID 156693580) has the molecular formula C14H24N2O4 and a molecular weight of 284.36 g/mol. Its IUPAC name is tert-butyl 3-hydroxyimino-1-oxa-9-azaspiro[5.5]undecane-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-hydroxyimino-1-oxa-9-azaspiro[5.5]undecane-9-carboxylate
PubChem CID156693580
Molecular FormulaC14H24N2O4
Molecular Weight284.36 g/mol
Exact Mass284.17
IUPAC Nametert-butyl 3-hydroxyimino-1-oxa-9-azaspiro[5.5]undecane-9-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CCC(=NO)CO2)CC1
InChIInChI=1S/C14H24N2O4/c1-13(2,3)20-12(17)16-8-6-14(7-9-16)5-4-11(15-18)10-19-14/h18H,4-10H2,1-3H3
InChIKeyMIRPUUZCYQHKJF-UHFFFAOYSA-N
XLogP2.40
TPSA71.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-hydroxyimino-1-oxa-9-azaspiro[5.5]undecane-9-carboxylate?
The IUPAC name of tert-butyl 3-hydroxyimino-1-oxa-9-azaspiro[5.5]undecane-9-carboxylate (CID 156693580) is tert-butyl 3-hydroxyimino-1-oxa-9-azaspiro[5.5]undecane-9-carboxylate.
What is the SMILES notation for tert-butyl 3-hydroxyimino-1-oxa-9-azaspiro[5.5]undecane-9-carboxylate?
The canonical SMILES for tert-butyl 3-hydroxyimino-1-oxa-9-azaspiro[5.5]undecane-9-carboxylate is CC(C)(C)OC(=O)N1CCC2(CCC(=NO)CO2)CC1.
What is the InChIKey of tert-butyl 3-hydroxyimino-1-oxa-9-azaspiro[5.5]undecane-9-carboxylate?
The InChIKey is MIRPUUZCYQHKJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O4/c1-13(2,3)20-12(17)16-8-6-14(7-9-16)5-4-11(15-18)10-19-14/h18H,4-10H2,1-3H3.
What are the key properties of tert-butyl 3-hydroxyimino-1-oxa-9-azaspiro[5.5]undecane-9-carboxylate?
tert-butyl 3-hydroxyimino-1-oxa-9-azaspiro[5.5]undecane-9-carboxylate has a molecular weight of 284.36 g/mol, XLogP of 2.40, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-hydroxyimino-1-oxa-9-azaspiro[5.5]undecane-9-carboxylate is sourced from PubChem (CID 156693580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).