ethyl 7-oxo-5-oxa-2-azaspiro[3.4]octane-8-carboxylate

C9H13NO4 — CID 134230459

IUPACethyl 7-oxo-5-oxa-2-azaspiro[3.4]octane-8-carboxylate
SMILESCCOC(=O)C1C(=O)COC12CNC2
InChIInChI=1S/C9H13NO4/c1-2-13-8(12)7-6(11)3-14-9(7)4-10-5-9/h7,10H,2-5H2,1H3
InChIKeyQZXRKGDXOBXQSC-UHFFFAOYSA-N
MW199.21 g/mol
LogP-0.89
Rot. Bonds2

About ethyl 7-oxo-5-oxa-2-azaspiro[3.4]octane-8-carboxylate

ethyl 7-oxo-5-oxa-2-azaspiro[3.4]octane-8-carboxylate (PubChem CID 134230459) has the molecular formula C9H13NO4 and a molecular weight of 199.21 g/mol. Its IUPAC name is ethyl 7-oxo-5-oxa-2-azaspiro[3.4]octane-8-carboxylate.

Molecular Properties

Compound Nameethyl 7-oxo-5-oxa-2-azaspiro[3.4]octane-8-carboxylate
PubChem CID134230459
Molecular FormulaC9H13NO4
Molecular Weight199.21 g/mol
Exact Mass199.08
IUPAC Nameethyl 7-oxo-5-oxa-2-azaspiro[3.4]octane-8-carboxylate
SMILESCCOC(=O)C1C(=O)COC12CNC2
InChIInChI=1S/C9H13NO4/c1-2-13-8(12)7-6(11)3-14-9(7)4-10-5-9/h7,10H,2-5H2,1H3
InChIKeyQZXRKGDXOBXQSC-UHFFFAOYSA-N
XLogP-0.89
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 5-0.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-oxo-5-oxa-2-azaspiro[3.4]octane-8-carboxylate?
The IUPAC name of ethyl 7-oxo-5-oxa-2-azaspiro[3.4]octane-8-carboxylate (CID 134230459) is ethyl 7-oxo-5-oxa-2-azaspiro[3.4]octane-8-carboxylate.
What is the SMILES notation for ethyl 7-oxo-5-oxa-2-azaspiro[3.4]octane-8-carboxylate?
The canonical SMILES for ethyl 7-oxo-5-oxa-2-azaspiro[3.4]octane-8-carboxylate is CCOC(=O)C1C(=O)COC12CNC2.
What is the InChIKey of ethyl 7-oxo-5-oxa-2-azaspiro[3.4]octane-8-carboxylate?
The InChIKey is QZXRKGDXOBXQSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO4/c1-2-13-8(12)7-6(11)3-14-9(7)4-10-5-9/h7,10H,2-5H2,1H3.
What are the key properties of ethyl 7-oxo-5-oxa-2-azaspiro[3.4]octane-8-carboxylate?
ethyl 7-oxo-5-oxa-2-azaspiro[3.4]octane-8-carboxylate has a molecular weight of 199.21 g/mol, XLogP of -0.89, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-oxo-5-oxa-2-azaspiro[3.4]octane-8-carboxylate is sourced from PubChem (CID 134230459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).