bis(7-oxa-1-azaspiro[3.4]octane);oxalate

C14H22N2O6-2 — CID 122714495

IUPACbis(7-oxa-1-azaspiro[3.4]octane);oxalate
SMILESC1CC2(CCOC2)N1.C1CC2(CCOC2)N1.O=C([O-])C(=O)[O-]
InChIInChI=1S/2C6H11NO.C2H2O4/c2*1-3-7-6(1)2-4-8-5-6;3-1(4)2(5)6/h2*7H,1-5H2;(H,3,4)(H,5,6)/p-2
InChIKeyUYHNJOQRRFVIHM-UHFFFAOYSA-L
MW314.34 g/mol
LogP-3.24
Rot. Bonds

About bis(7-oxa-1-azaspiro[3.4]octane);oxalate

bis(7-oxa-1-azaspiro[3.4]octane);oxalate (PubChem CID 122714495) has the molecular formula C14H22N2O6-2 and a molecular weight of 314.34 g/mol. Its IUPAC name is bis(7-oxa-1-azaspiro[3.4]octane);oxalate.

Molecular Properties

Compound Namebis(7-oxa-1-azaspiro[3.4]octane);oxalate
PubChem CID122714495
Molecular FormulaC14H22N2O6-2
Molecular Weight314.34 g/mol
Exact Mass314.15
IUPAC Namebis(7-oxa-1-azaspiro[3.4]octane);oxalate
SMILESC1CC2(CCOC2)N1.C1CC2(CCOC2)N1.O=C([O-])C(=O)[O-]
InChIInChI=1S/2C6H11NO.C2H2O4/c2*1-3-7-6(1)2-4-8-5-6;3-1(4)2(5)6/h2*7H,1-5H2;(H,3,4)(H,5,6)/p-2
InChIKeyUYHNJOQRRFVIHM-UHFFFAOYSA-L
XLogP-3.24
TPSA122.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 5-3.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(7-oxa-1-azaspiro[3.4]octane);oxalate?
The IUPAC name of bis(7-oxa-1-azaspiro[3.4]octane);oxalate (CID 122714495) is bis(7-oxa-1-azaspiro[3.4]octane);oxalate.
What is the SMILES notation for bis(7-oxa-1-azaspiro[3.4]octane);oxalate?
The canonical SMILES for bis(7-oxa-1-azaspiro[3.4]octane);oxalate is C1CC2(CCOC2)N1.C1CC2(CCOC2)N1.O=C([O-])C(=O)[O-].
What is the InChIKey of bis(7-oxa-1-azaspiro[3.4]octane);oxalate?
The InChIKey is UYHNJOQRRFVIHM-UHFFFAOYSA-L. The full InChI is InChI=1S/2C6H11NO.C2H2O4/c2*1-3-7-6(1)2-4-8-5-6;3-1(4)2(5)6/h2*7H,1-5H2;(H,3,4)(H,5,6)/p-2.
What are the key properties of bis(7-oxa-1-azaspiro[3.4]octane);oxalate?
bis(7-oxa-1-azaspiro[3.4]octane);oxalate has a molecular weight of 314.34 g/mol, XLogP of -3.24, 0 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(7-oxa-1-azaspiro[3.4]octane);oxalate is sourced from PubChem (CID 122714495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).