tert-butyl 5-(methoxyamino)-2,7-diazaspiro[3.4]oct-6-ene-2-carboxylate

C12H21N3O3 — CID 57103971

IUPACtert-butyl 5-(methoxyamino)-2,7-diazaspiro[3.4]oct-6-ene-2-carboxylate
SMILESCONC1C=NCC12CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C12H21N3O3/c1-11(2,3)18-10(16)15-7-12(8-15)6-13-5-9(12)14-17-4/h5,9,14H,6-8H2,1-4H3
InChIKeyGTTBPIBUTSAMIY-UHFFFAOYSA-N
MW255.32 g/mol
LogP0.83
Rot. Bonds2

About tert-butyl 5-(methoxyamino)-2,7-diazaspiro[3.4]oct-6-ene-2-carboxylate

tert-butyl 5-(methoxyamino)-2,7-diazaspiro[3.4]oct-6-ene-2-carboxylate (PubChem CID 57103971) has the molecular formula C12H21N3O3 and a molecular weight of 255.32 g/mol. Its IUPAC name is tert-butyl 5-(methoxyamino)-2,7-diazaspiro[3.4]oct-6-ene-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(methoxyamino)-2,7-diazaspiro[3.4]oct-6-ene-2-carboxylate
PubChem CID57103971
Molecular FormulaC12H21N3O3
Molecular Weight255.32 g/mol
Exact Mass255.16
IUPAC Nametert-butyl 5-(methoxyamino)-2,7-diazaspiro[3.4]oct-6-ene-2-carboxylate
SMILESCONC1C=NCC12CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C12H21N3O3/c1-11(2,3)18-10(16)15-7-12(8-15)6-13-5-9(12)14-17-4/h5,9,14H,6-8H2,1-4H3
InChIKeyGTTBPIBUTSAMIY-UHFFFAOYSA-N
XLogP0.83
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(methoxyamino)-2,7-diazaspiro[3.4]oct-6-ene-2-carboxylate?
The IUPAC name of tert-butyl 5-(methoxyamino)-2,7-diazaspiro[3.4]oct-6-ene-2-carboxylate (CID 57103971) is tert-butyl 5-(methoxyamino)-2,7-diazaspiro[3.4]oct-6-ene-2-carboxylate.
What is the SMILES notation for tert-butyl 5-(methoxyamino)-2,7-diazaspiro[3.4]oct-6-ene-2-carboxylate?
The canonical SMILES for tert-butyl 5-(methoxyamino)-2,7-diazaspiro[3.4]oct-6-ene-2-carboxylate is CONC1C=NCC12CN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl 5-(methoxyamino)-2,7-diazaspiro[3.4]oct-6-ene-2-carboxylate?
The InChIKey is GTTBPIBUTSAMIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O3/c1-11(2,3)18-10(16)15-7-12(8-15)6-13-5-9(12)14-17-4/h5,9,14H,6-8H2,1-4H3.
What are the key properties of tert-butyl 5-(methoxyamino)-2,7-diazaspiro[3.4]oct-6-ene-2-carboxylate?
tert-butyl 5-(methoxyamino)-2,7-diazaspiro[3.4]oct-6-ene-2-carboxylate has a molecular weight of 255.32 g/mol, XLogP of 0.83, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(methoxyamino)-2,7-diazaspiro[3.4]oct-6-ene-2-carboxylate is sourced from PubChem (CID 57103971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).