(3S)-1-oxaspiro[2.4]heptan-5-imine

C6H9NO — CID 23557970

IUPAC(3S)-1-oxaspiro[2.4]heptan-5-imine
SMILES[H]/N=C1\CC[C@@]2(CO2)C1
InChIInChI=1S/C6H9NO/c7-5-1-2-6(3-5)4-8-6/h7H,1-4H2/b7-5+/t6-/m0/s1
InChIKeyGYFWTQJKRNWLLA-YXXZKMSWSA-N
MW111.14 g/mol
LogP0.96
Rot. Bonds

About (3S)-1-oxaspiro[2.4]heptan-5-imine

(3S)-1-oxaspiro[2.4]heptan-5-imine (PubChem CID 23557970) has the molecular formula C6H9NO and a molecular weight of 111.14 g/mol. Its IUPAC name is (3S)-1-oxaspiro[2.4]heptan-5-imine.

Molecular Properties

Compound Name(3S)-1-oxaspiro[2.4]heptan-5-imine
PubChem CID23557970
Molecular FormulaC6H9NO
Molecular Weight111.14 g/mol
Exact Mass111.07
IUPAC Name(3S)-1-oxaspiro[2.4]heptan-5-imine
SMILES[H]/N=C1\CC[C@@]2(CO2)C1
InChIInChI=1S/C6H9NO/c7-5-1-2-6(3-5)4-8-6/h7H,1-4H2/b7-5+/t6-/m0/s1
InChIKeyGYFWTQJKRNWLLA-YXXZKMSWSA-N
XLogP0.96
TPSA36.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500111.14
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-oxaspiro[2.4]heptan-5-imine?
The IUPAC name of (3S)-1-oxaspiro[2.4]heptan-5-imine (CID 23557970) is (3S)-1-oxaspiro[2.4]heptan-5-imine.
What is the SMILES notation for (3S)-1-oxaspiro[2.4]heptan-5-imine?
The canonical SMILES for (3S)-1-oxaspiro[2.4]heptan-5-imine is [H]/N=C1\CC[C@@]2(CO2)C1.
What is the InChIKey of (3S)-1-oxaspiro[2.4]heptan-5-imine?
The InChIKey is GYFWTQJKRNWLLA-YXXZKMSWSA-N. The full InChI is InChI=1S/C6H9NO/c7-5-1-2-6(3-5)4-8-6/h7H,1-4H2/b7-5+/t6-/m0/s1.
What are the key properties of (3S)-1-oxaspiro[2.4]heptan-5-imine?
(3S)-1-oxaspiro[2.4]heptan-5-imine has a molecular weight of 111.14 g/mol, XLogP of 0.96, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-oxaspiro[2.4]heptan-5-imine is sourced from PubChem (CID 23557970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).