tert-butyl 3-(N'-hydroxycarbamimidoyl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate

C14H25N3O4 — CID 86657867

IUPACtert-butyl 3-(N'-hydroxycarbamimidoyl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)CC(C(N)=NO)CO2
InChIInChI=1S/C14H25N3O4/c1-13(2,3)21-12(18)17-6-4-14(5-7-17)8-10(9-20-14)11(15)16-19/h10,19H,4-9H2,1-3H3,(H2,15,16)
InChIKeySDTIEJPCURDYKQ-UHFFFAOYSA-N
MW299.37 g/mol
LogP1.54
Rot. Bonds1

About tert-butyl 3-(N'-hydroxycarbamimidoyl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate

tert-butyl 3-(N'-hydroxycarbamimidoyl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate (PubChem CID 86657867) has the molecular formula C14H25N3O4 and a molecular weight of 299.37 g/mol. Its IUPAC name is tert-butyl 3-(N'-hydroxycarbamimidoyl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(N'-hydroxycarbamimidoyl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
PubChem CID86657867
Molecular FormulaC14H25N3O4
Molecular Weight299.37 g/mol
Exact Mass299.18
IUPAC Nametert-butyl 3-(N'-hydroxycarbamimidoyl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)CC(C(N)=NO)CO2
InChIInChI=1S/C14H25N3O4/c1-13(2,3)21-12(18)17-6-4-14(5-7-17)8-10(9-20-14)11(15)16-19/h10,19H,4-9H2,1-3H3,(H2,15,16)
InChIKeySDTIEJPCURDYKQ-UHFFFAOYSA-N
XLogP1.54
TPSA97.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (3S)-3-bromo-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 41417340
tert-butyl 3-fluoro-1-oxa-9-azaspiro[4.6]undecane-9-carboxylate
CID 155896173
tert-butyl 3-formyl-1-oxa-9-azaspiro[5.5]undecane-9-carboxylate
CID 171372841
tert-butyl 3-(ethylamino)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 170119756
(3R,5S)-9-[(2-methylpropan-2-yl)oxycarbonyl]-1-oxa-9-azaspiro[4.5]decane-3-carboxylic acid
CID 97111514
sodium 2-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxa-2-azaspiro[3.4]octane-7-carboxylate
CID 122440040
tert-butyl (2R)-2-(hydroxymethyl)-1-oxa-7-azaspiro[3.5]nonane-7-carboxylate
CID 94863807
tert-butyl (2R)-2-formyl-1-oxa-7-azaspiro[3.5]nonane-7-carboxylate
CID 97305329
tert-butyl (3R)-3-(3-hydroxyphenyl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 67402632
tert-butyl 8-amino-6,10-dioxa-2-azaspiro[4.6]undecane-2-carboxylate
CID 178200490
tert-butyl 1,2-dimethyl-6-azaspiro[2.5]octane-6-carboxylate
CID 58482290
tert-butyl 3-(methylsulfonyloxymethyl)-1-oxa-9-azaspiro[5.5]undecane-9-carboxylate;ethane
CID 144606682

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(N'-hydroxycarbamimidoyl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?
The IUPAC name of tert-butyl 3-(N'-hydroxycarbamimidoyl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate (CID 86657867) is tert-butyl 3-(N'-hydroxycarbamimidoyl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate.
What is the SMILES notation for tert-butyl 3-(N'-hydroxycarbamimidoyl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?
The canonical SMILES for tert-butyl 3-(N'-hydroxycarbamimidoyl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate is CC(C)(C)OC(=O)N1CCC2(CC1)CC(C(N)=NO)CO2.
What is the InChIKey of tert-butyl 3-(N'-hydroxycarbamimidoyl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?
The InChIKey is SDTIEJPCURDYKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O4/c1-13(2,3)21-12(18)17-6-4-14(5-7-17)8-10(9-20-14)11(15)16-19/h10,19H,4-9H2,1-3H3,(H2,15,16).
What are the key properties of tert-butyl 3-(N'-hydroxycarbamimidoyl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?
tert-butyl 3-(N'-hydroxycarbamimidoyl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate has a molecular weight of 299.37 g/mol, XLogP of 1.54, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(N'-hydroxycarbamimidoyl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 86657867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).