tert-butyl 4-imino-2-oxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate

C12H20N4O3 — CID 172841936

IUPACtert-butyl 4-imino-2-oxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate
SMILES[H]/N=C1\NC(=O)NC12CCN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C12H20N4O3/c1-11(2,3)19-10(18)16-6-4-12(5-7-16)8(13)14-9(17)15-12/h4-7H2,1-3H3,(H3,13,14,15,17)
InChIKeyWXEQJVHNMDCDKT-UHFFFAOYSA-N
MW268.32 g/mol
LogP1.05
Rot. Bonds

About tert-butyl 4-imino-2-oxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate

tert-butyl 4-imino-2-oxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate (PubChem CID 172841936) has the molecular formula C12H20N4O3 and a molecular weight of 268.32 g/mol. Its IUPAC name is tert-butyl 4-imino-2-oxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-imino-2-oxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate
PubChem CID172841936
Molecular FormulaC12H20N4O3
Molecular Weight268.32 g/mol
Exact Mass268.15
IUPAC Nametert-butyl 4-imino-2-oxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate
SMILES[H]/N=C1\NC(=O)NC12CCN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C12H20N4O3/c1-11(2,3)19-10(18)16-6-4-12(5-7-16)8(13)14-9(17)15-12/h4-7H2,1-3H3,(H3,13,14,15,17)
InChIKeyWXEQJVHNMDCDKT-UHFFFAOYSA-N
XLogP1.05
TPSA94.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 51.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-imino-2-oxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate?
The IUPAC name of tert-butyl 4-imino-2-oxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate (CID 172841936) is tert-butyl 4-imino-2-oxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate.
What is the SMILES notation for tert-butyl 4-imino-2-oxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate?
The canonical SMILES for tert-butyl 4-imino-2-oxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate is [H]/N=C1\NC(=O)NC12CCN(C(=O)OC(C)(C)C)CC2.
What is the InChIKey of tert-butyl 4-imino-2-oxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate?
The InChIKey is WXEQJVHNMDCDKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O3/c1-11(2,3)19-10(18)16-6-4-12(5-7-16)8(13)14-9(17)15-12/h4-7H2,1-3H3,(H3,13,14,15,17).
What are the key properties of tert-butyl 4-imino-2-oxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate?
tert-butyl 4-imino-2-oxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate has a molecular weight of 268.32 g/mol, XLogP of 1.05, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-imino-2-oxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 172841936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).