ethyl 2-diazo-3-oxo-3-(2-oxopyrrolidin-1-yl)propanoate

C9H11N3O4 — CID 85176926

IUPACethyl 2-diazo-3-oxo-3-(2-oxopyrrolidin-1-yl)propanoate
SMILESCCOC(=O)C(=[N+]=[N-])C(=O)N1CCCC1=O
InChIInChI=1S/C9H11N3O4/c1-2-16-9(15)7(11-10)8(14)12-5-3-4-6(12)13/h2-5H2,1H3
InChIKeyQXUGQXCIIGOZET-UHFFFAOYSA-N
MW225.20 g/mol
LogP-0.63
Rot. Bonds3

About ethyl 2-diazo-3-oxo-3-(2-oxopyrrolidin-1-yl)propanoate

ethyl 2-diazo-3-oxo-3-(2-oxopyrrolidin-1-yl)propanoate (PubChem CID 85176926) has the molecular formula C9H11N3O4 and a molecular weight of 225.20 g/mol. Its IUPAC name is ethyl 2-diazo-3-oxo-3-(2-oxopyrrolidin-1-yl)propanoate.

Molecular Properties

Compound Nameethyl 2-diazo-3-oxo-3-(2-oxopyrrolidin-1-yl)propanoate
PubChem CID85176926
Molecular FormulaC9H11N3O4
Molecular Weight225.20 g/mol
Exact Mass225.07
IUPAC Nameethyl 2-diazo-3-oxo-3-(2-oxopyrrolidin-1-yl)propanoate
SMILESCCOC(=O)C(=[N+]=[N-])C(=O)N1CCCC1=O
InChIInChI=1S/C9H11N3O4/c1-2-16-9(15)7(11-10)8(14)12-5-3-4-6(12)13/h2-5H2,1H3
InChIKeyQXUGQXCIIGOZET-UHFFFAOYSA-N
XLogP-0.63
TPSA100.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.20
LogP ≤ 5-0.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-diazo-3-oxo-3-(2-oxopyrrolidin-1-yl)propanoate?
The IUPAC name of ethyl 2-diazo-3-oxo-3-(2-oxopyrrolidin-1-yl)propanoate (CID 85176926) is ethyl 2-diazo-3-oxo-3-(2-oxopyrrolidin-1-yl)propanoate.
What is the SMILES notation for ethyl 2-diazo-3-oxo-3-(2-oxopyrrolidin-1-yl)propanoate?
The canonical SMILES for ethyl 2-diazo-3-oxo-3-(2-oxopyrrolidin-1-yl)propanoate is CCOC(=O)C(=[N+]=[N-])C(=O)N1CCCC1=O.
What is the InChIKey of ethyl 2-diazo-3-oxo-3-(2-oxopyrrolidin-1-yl)propanoate?
The InChIKey is QXUGQXCIIGOZET-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O4/c1-2-16-9(15)7(11-10)8(14)12-5-3-4-6(12)13/h2-5H2,1H3.
What are the key properties of ethyl 2-diazo-3-oxo-3-(2-oxopyrrolidin-1-yl)propanoate?
ethyl 2-diazo-3-oxo-3-(2-oxopyrrolidin-1-yl)propanoate has a molecular weight of 225.20 g/mol, XLogP of -0.63, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-diazo-3-oxo-3-(2-oxopyrrolidin-1-yl)propanoate is sourced from PubChem (CID 85176926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).