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

C15H25NO4 — CID 171372841

IUPACtert-butyl 3-formyl-1-oxa-9-azaspiro[5.5]undecane-9-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CCC(C=O)CO2)CC1
InChIInChI=1S/C15H25NO4/c1-14(2,3)20-13(18)16-8-6-15(7-9-16)5-4-12(10-17)11-19-15/h10,12H,4-9,11H2,1-3H3
InChIKeyXFIMLOYNQDBZDW-UHFFFAOYSA-N
MW283.37 g/mol
LogP2.38
Rot. Bonds1

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

tert-butyl 3-formyl-1-oxa-9-azaspiro[5.5]undecane-9-carboxylate (PubChem CID 171372841) has the molecular formula C15H25NO4 and a molecular weight of 283.37 g/mol. Its IUPAC name is tert-butyl 3-formyl-1-oxa-9-azaspiro[5.5]undecane-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-formyl-1-oxa-9-azaspiro[5.5]undecane-9-carboxylate
PubChem CID171372841
Molecular FormulaC15H25NO4
Molecular Weight283.37 g/mol
Exact Mass283.18
IUPAC Nametert-butyl 3-formyl-1-oxa-9-azaspiro[5.5]undecane-9-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CCC(C=O)CO2)CC1
InChIInChI=1S/C15H25NO4/c1-14(2,3)20-13(18)16-8-6-15(7-9-16)5-4-12(10-17)11-19-15/h10,12H,4-9,11H2,1-3H3
InChIKeyXFIMLOYNQDBZDW-UHFFFAOYSA-N
XLogP2.38
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-(methylsulfonyloxymethyl)-1-oxa-9-azaspiro[5.5]undecane-9-carboxylate;ethane
CID 144606682
tert-butyl (2R)-2-formyl-1-oxa-7-azaspiro[3.5]nonane-7-carboxylate
CID 97305329
tert-butyl (3S)-3-bromo-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 41417340
tert-butyl 4-formylpiperidine-1-carboxylate;methanol
CID 162380340
tert-butyl 2-(5-formyloxan-2-yl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
CID 134312366
bicyclo[2.2.0]hexane;tert-butyl 4-formylpiperidine-1-carboxylate
CID 174479814
tert-butyl 3-fluoro-1-oxa-9-azaspiro[4.6]undecane-9-carboxylate
CID 155896173
tert-butyl 2-(bromomethyl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 138987543
tert-butyl 3-(ethylamino)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 170119756
tert-butyl 3-(N'-hydroxycarbamimidoyl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 86657867
tert-butyl 8-amino-6,10-dioxa-2-azaspiro[4.6]undecane-2-carboxylate
CID 178200490
tert-butyl 7-azaspiro[3.5]nonane-7-carboxylate
CID 130609664

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-formyl-1-oxa-9-azaspiro[5.5]undecane-9-carboxylate?
The IUPAC name of tert-butyl 3-formyl-1-oxa-9-azaspiro[5.5]undecane-9-carboxylate (CID 171372841) is tert-butyl 3-formyl-1-oxa-9-azaspiro[5.5]undecane-9-carboxylate.
What is the SMILES notation for tert-butyl 3-formyl-1-oxa-9-azaspiro[5.5]undecane-9-carboxylate?
The canonical SMILES for tert-butyl 3-formyl-1-oxa-9-azaspiro[5.5]undecane-9-carboxylate is CC(C)(C)OC(=O)N1CCC2(CCC(C=O)CO2)CC1.
What is the InChIKey of tert-butyl 3-formyl-1-oxa-9-azaspiro[5.5]undecane-9-carboxylate?
The InChIKey is XFIMLOYNQDBZDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO4/c1-14(2,3)20-13(18)16-8-6-15(7-9-16)5-4-12(10-17)11-19-15/h10,12H,4-9,11H2,1-3H3.
What are the key properties of tert-butyl 3-formyl-1-oxa-9-azaspiro[5.5]undecane-9-carboxylate?
tert-butyl 3-formyl-1-oxa-9-azaspiro[5.5]undecane-9-carboxylate has a molecular weight of 283.37 g/mol, XLogP of 2.38, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-formyl-1-oxa-9-azaspiro[5.5]undecane-9-carboxylate is sourced from PubChem (CID 171372841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).