3-tert-butyl-5-methoxyimino-2,7-diazaspiro[3.4]octane-2-carboxylic acid

C12H21N3O3 — CID 173242472

IUPAC3-tert-butyl-5-methoxyimino-2,7-diazaspiro[3.4]octane-2-carboxylic acid
SMILESCON=C1CNCC12CN(C(=O)O)C2C(C)(C)C
InChIInChI=1S/C12H21N3O3/c1-11(2,3)9-12(7-15(9)10(16)17)6-13-5-8(12)14-18-4/h9,13H,5-7H2,1-4H3,(H,16,17)
InChIKeyXSDNMXWNDRRGQZ-UHFFFAOYSA-N
MW255.32 g/mol
LogP0.99
Rot. Bonds1

About 3-tert-butyl-5-methoxyimino-2,7-diazaspiro[3.4]octane-2-carboxylic acid

3-tert-butyl-5-methoxyimino-2,7-diazaspiro[3.4]octane-2-carboxylic acid (PubChem CID 173242472) has the molecular formula C12H21N3O3 and a molecular weight of 255.32 g/mol. Its IUPAC name is 3-tert-butyl-5-methoxyimino-2,7-diazaspiro[3.4]octane-2-carboxylic acid.

Molecular Properties

Compound Name3-tert-butyl-5-methoxyimino-2,7-diazaspiro[3.4]octane-2-carboxylic acid
PubChem CID173242472
Molecular FormulaC12H21N3O3
Molecular Weight255.32 g/mol
Exact Mass255.16
IUPAC Name3-tert-butyl-5-methoxyimino-2,7-diazaspiro[3.4]octane-2-carboxylic acid
SMILESCON=C1CNCC12CN(C(=O)O)C2C(C)(C)C
InChIInChI=1S/C12H21N3O3/c1-11(2,3)9-12(7-15(9)10(16)17)6-13-5-8(12)14-18-4/h9,13H,5-7H2,1-4H3,(H,16,17)
InChIKeyXSDNMXWNDRRGQZ-UHFFFAOYSA-N
XLogP0.99
TPSA74.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_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 3-tert-butyl-5-methoxyimino-2,7-diazaspiro[3.4]octane-2-carboxylic acid?
The IUPAC name of 3-tert-butyl-5-methoxyimino-2,7-diazaspiro[3.4]octane-2-carboxylic acid (CID 173242472) is 3-tert-butyl-5-methoxyimino-2,7-diazaspiro[3.4]octane-2-carboxylic acid.
What is the SMILES notation for 3-tert-butyl-5-methoxyimino-2,7-diazaspiro[3.4]octane-2-carboxylic acid?
The canonical SMILES for 3-tert-butyl-5-methoxyimino-2,7-diazaspiro[3.4]octane-2-carboxylic acid is CON=C1CNCC12CN(C(=O)O)C2C(C)(C)C.
What is the InChIKey of 3-tert-butyl-5-methoxyimino-2,7-diazaspiro[3.4]octane-2-carboxylic acid?
The InChIKey is XSDNMXWNDRRGQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O3/c1-11(2,3)9-12(7-15(9)10(16)17)6-13-5-8(12)14-18-4/h9,13H,5-7H2,1-4H3,(H,16,17).
What are the key properties of 3-tert-butyl-5-methoxyimino-2,7-diazaspiro[3.4]octane-2-carboxylic acid?
3-tert-butyl-5-methoxyimino-2,7-diazaspiro[3.4]octane-2-carboxylic acid has a molecular weight of 255.32 g/mol, XLogP of 0.99, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-methoxyimino-2,7-diazaspiro[3.4]octane-2-carboxylic acid is sourced from PubChem (CID 173242472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).