ethyl 2,4-dioxoazetidine-1-carboxylate

C6H7NO4 — CID 59960013

IUPACethyl 2,4-dioxoazetidine-1-carboxylate
SMILESCCOC(=O)N1C(=O)CC1=O
InChIInChI=1S/C6H7NO4/c1-2-11-6(10)7-4(8)3-5(7)9/h2-3H2,1H3
InChIKeyJNFSDAQQJOKDJX-UHFFFAOYSA-N
MW157.12 g/mol
LogP-0.10
Rot. Bonds1

About ethyl 2,4-dioxoazetidine-1-carboxylate

ethyl 2,4-dioxoazetidine-1-carboxylate (PubChem CID 59960013) has the molecular formula C6H7NO4 and a molecular weight of 157.12 g/mol. Its IUPAC name is ethyl 2,4-dioxoazetidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 2,4-dioxoazetidine-1-carboxylate
PubChem CID59960013
Molecular FormulaC6H7NO4
Molecular Weight157.12 g/mol
Exact Mass157.04
IUPAC Nameethyl 2,4-dioxoazetidine-1-carboxylate
SMILESCCOC(=O)N1C(=O)CC1=O
InChIInChI=1S/C6H7NO4/c1-2-11-6(10)7-4(8)3-5(7)9/h2-3H2,1H3
InChIKeyJNFSDAQQJOKDJX-UHFFFAOYSA-N
XLogP-0.10
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.12
LogP ≤ 5-0.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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ethyl 2,5-dioxopiperidine-1-carboxylate
CID 59656581
ethyl 3-bromo-2,5-dioxopyrrole-1-carboxylate
CID 129207702
ethyl 4-oxopiperidine-1-carboxylate;methane
CID 143127714
ethyl 2-oxo-3H-azepine-1-carboxylate
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ethyl 3-(4-methylanilino)-2,5-dioxopyrrolidine-1-carboxylate
CID 12802325
ethyl 5-oxo-1,3-oxazolidine-3-carboxylate
CID 45090329
ethyl 4-methyl-3-oxo-1,4-diazepane-1-carboxylate
CID 102892971
ethyl 3-(3-methyl-2,5-dioxoimidazolidin-1-yl)propanoate
CID 43242890
ethyl 1-acetyl-2-oxo-3H-indole-6-carboxylate
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ethyl azetidine-1-carboxylate
CID 14088501

Frequently Asked Questions

What is the IUPAC name of ethyl 2,4-dioxoazetidine-1-carboxylate?
The IUPAC name of ethyl 2,4-dioxoazetidine-1-carboxylate (CID 59960013) is ethyl 2,4-dioxoazetidine-1-carboxylate.
What is the SMILES notation for ethyl 2,4-dioxoazetidine-1-carboxylate?
The canonical SMILES for ethyl 2,4-dioxoazetidine-1-carboxylate is CCOC(=O)N1C(=O)CC1=O.
What is the InChIKey of ethyl 2,4-dioxoazetidine-1-carboxylate?
The InChIKey is JNFSDAQQJOKDJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7NO4/c1-2-11-6(10)7-4(8)3-5(7)9/h2-3H2,1H3.
What are the key properties of ethyl 2,4-dioxoazetidine-1-carboxylate?
ethyl 2,4-dioxoazetidine-1-carboxylate has a molecular weight of 157.12 g/mol, XLogP of -0.10, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,4-dioxoazetidine-1-carboxylate is sourced from PubChem (CID 59960013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).