2-[(E)-3-ethoxy-3-oxoprop-1-enyl]pyrrolidine-1-carboxylic acid

C10H15NO4 — CID 22717813

IUPAC2-[(E)-3-ethoxy-3-oxoprop-1-enyl]pyrrolidine-1-carboxylic acid
SMILESCCOC(=O)/C=C/C1CCCN1C(=O)O
InChIInChI=1S/C10H15NO4/c1-2-15-9(12)6-5-8-4-3-7-11(8)10(13)14/h5-6,8H,2-4,7H2,1H3,(H,13,14)/b6-5+
InChIKeyWGMZWJOEAOJCHZ-AATRIKPKSA-N
MW213.23 g/mol
LogP1.25
Rot. Bonds3

About 2-[(E)-3-ethoxy-3-oxoprop-1-enyl]pyrrolidine-1-carboxylic acid

2-[(E)-3-ethoxy-3-oxoprop-1-enyl]pyrrolidine-1-carboxylic acid (PubChem CID 22717813) has the molecular formula C10H15NO4 and a molecular weight of 213.23 g/mol. Its IUPAC name is 2-[(E)-3-ethoxy-3-oxoprop-1-enyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name2-[(E)-3-ethoxy-3-oxoprop-1-enyl]pyrrolidine-1-carboxylic acid
PubChem CID22717813
Molecular FormulaC10H15NO4
Molecular Weight213.23 g/mol
Exact Mass213.10
IUPAC Name2-[(E)-3-ethoxy-3-oxoprop-1-enyl]pyrrolidine-1-carboxylic acid
SMILESCCOC(=O)/C=C/C1CCCN1C(=O)O
InChIInChI=1S/C10H15NO4/c1-2-15-9(12)6-5-8-4-3-7-11(8)10(13)14/h5-6,8H,2-4,7H2,1H3,(H,13,14)/b6-5+
InChIKeyWGMZWJOEAOJCHZ-AATRIKPKSA-N
XLogP1.25
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.23
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-3-ethoxy-3-oxoprop-1-enyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of 2-[(E)-3-ethoxy-3-oxoprop-1-enyl]pyrrolidine-1-carboxylic acid (CID 22717813) is 2-[(E)-3-ethoxy-3-oxoprop-1-enyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for 2-[(E)-3-ethoxy-3-oxoprop-1-enyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for 2-[(E)-3-ethoxy-3-oxoprop-1-enyl]pyrrolidine-1-carboxylic acid is CCOC(=O)/C=C/C1CCCN1C(=O)O.
What is the InChIKey of 2-[(E)-3-ethoxy-3-oxoprop-1-enyl]pyrrolidine-1-carboxylic acid?
The InChIKey is WGMZWJOEAOJCHZ-AATRIKPKSA-N. The full InChI is InChI=1S/C10H15NO4/c1-2-15-9(12)6-5-8-4-3-7-11(8)10(13)14/h5-6,8H,2-4,7H2,1H3,(H,13,14)/b6-5+.
What are the key properties of 2-[(E)-3-ethoxy-3-oxoprop-1-enyl]pyrrolidine-1-carboxylic acid?
2-[(E)-3-ethoxy-3-oxoprop-1-enyl]pyrrolidine-1-carboxylic acid has a molecular weight of 213.23 g/mol, XLogP of 1.25, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-3-ethoxy-3-oxoprop-1-enyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 22717813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).