2-(3-ethoxy-2-fluoro-3-oxoprop-1-enyl)pyrrolidine-1-carboxylic acid

C10H14FNO4 — CID 174229845

IUPAC2-(3-ethoxy-2-fluoro-3-oxoprop-1-enyl)pyrrolidine-1-carboxylic acid
SMILESCCOC(=O)C(F)=CC1CCCN1C(=O)O
InChIInChI=1S/C10H14FNO4/c1-2-16-9(13)8(11)6-7-4-3-5-12(7)10(14)15/h6-7H,2-5H2,1H3,(H,14,15)
InChIKeyJLZOOZHSBOBKEO-UHFFFAOYSA-N
MW231.22 g/mol
LogP1.55
Rot. Bonds3

About 2-(3-ethoxy-2-fluoro-3-oxoprop-1-enyl)pyrrolidine-1-carboxylic acid

2-(3-ethoxy-2-fluoro-3-oxoprop-1-enyl)pyrrolidine-1-carboxylic acid (PubChem CID 174229845) has the molecular formula C10H14FNO4 and a molecular weight of 231.22 g/mol. Its IUPAC name is 2-(3-ethoxy-2-fluoro-3-oxoprop-1-enyl)pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name2-(3-ethoxy-2-fluoro-3-oxoprop-1-enyl)pyrrolidine-1-carboxylic acid
PubChem CID174229845
Molecular FormulaC10H14FNO4
Molecular Weight231.22 g/mol
Exact Mass231.09
IUPAC Name2-(3-ethoxy-2-fluoro-3-oxoprop-1-enyl)pyrrolidine-1-carboxylic acid
SMILESCCOC(=O)C(F)=CC1CCCN1C(=O)O
InChIInChI=1S/C10H14FNO4/c1-2-16-9(13)8(11)6-7-4-3-5-12(7)10(14)15/h6-7H,2-5H2,1H3,(H,14,15)
InChIKeyJLZOOZHSBOBKEO-UHFFFAOYSA-N
XLogP1.55
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.22
LogP ≤ 51.55
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-(3-ethoxy-2-fluoro-3-oxoprop-1-enyl)pyrrolidine-1-carboxylic acid?
The IUPAC name of 2-(3-ethoxy-2-fluoro-3-oxoprop-1-enyl)pyrrolidine-1-carboxylic acid (CID 174229845) is 2-(3-ethoxy-2-fluoro-3-oxoprop-1-enyl)pyrrolidine-1-carboxylic acid.
What is the SMILES notation for 2-(3-ethoxy-2-fluoro-3-oxoprop-1-enyl)pyrrolidine-1-carboxylic acid?
The canonical SMILES for 2-(3-ethoxy-2-fluoro-3-oxoprop-1-enyl)pyrrolidine-1-carboxylic acid is CCOC(=O)C(F)=CC1CCCN1C(=O)O.
What is the InChIKey of 2-(3-ethoxy-2-fluoro-3-oxoprop-1-enyl)pyrrolidine-1-carboxylic acid?
The InChIKey is JLZOOZHSBOBKEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14FNO4/c1-2-16-9(13)8(11)6-7-4-3-5-12(7)10(14)15/h6-7H,2-5H2,1H3,(H,14,15).
What are the key properties of 2-(3-ethoxy-2-fluoro-3-oxoprop-1-enyl)pyrrolidine-1-carboxylic acid?
2-(3-ethoxy-2-fluoro-3-oxoprop-1-enyl)pyrrolidine-1-carboxylic acid has a molecular weight of 231.22 g/mol, XLogP of 1.55, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethoxy-2-fluoro-3-oxoprop-1-enyl)pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 174229845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).