(2S)-2-[(Z)-3-ethoxy-2-fluoro-3-oxoprop-1-enyl]pyrrolidine-1-carboxylic acid

C10H14FNO4 — CID 174212545

IUPAC(2S)-2-[(Z)-3-ethoxy-2-fluoro-3-oxoprop-1-enyl]pyrrolidine-1-carboxylic acid
SMILESCCOC(=O)/C(F)=C/[C@@H]1CCCN1C(=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)/b8-6-/t7-/m0/s1
InChIKeyJLZOOZHSBOBKEO-VQKCLUMFSA-N
MW231.22 g/mol
LogP1.55
Rot. Bonds3

About (2S)-2-[(Z)-3-ethoxy-2-fluoro-3-oxoprop-1-enyl]pyrrolidine-1-carboxylic acid

(2S)-2-[(Z)-3-ethoxy-2-fluoro-3-oxoprop-1-enyl]pyrrolidine-1-carboxylic acid (PubChem CID 174212545) has the molecular formula C10H14FNO4 and a molecular weight of 231.22 g/mol. Its IUPAC name is (2S)-2-[(Z)-3-ethoxy-2-fluoro-3-oxoprop-1-enyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-[(Z)-3-ethoxy-2-fluoro-3-oxoprop-1-enyl]pyrrolidine-1-carboxylic acid
PubChem CID174212545
Molecular FormulaC10H14FNO4
Molecular Weight231.22 g/mol
Exact Mass231.09
IUPAC Name(2S)-2-[(Z)-3-ethoxy-2-fluoro-3-oxoprop-1-enyl]pyrrolidine-1-carboxylic acid
SMILESCCOC(=O)/C(F)=C/[C@@H]1CCCN1C(=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)/b8-6-/t7-/m0/s1
InChIKeyJLZOOZHSBOBKEO-VQKCLUMFSA-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 (2S)-2-[(Z)-3-ethoxy-2-fluoro-3-oxoprop-1-enyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of (2S)-2-[(Z)-3-ethoxy-2-fluoro-3-oxoprop-1-enyl]pyrrolidine-1-carboxylic acid (CID 174212545) is (2S)-2-[(Z)-3-ethoxy-2-fluoro-3-oxoprop-1-enyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S)-2-[(Z)-3-ethoxy-2-fluoro-3-oxoprop-1-enyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S)-2-[(Z)-3-ethoxy-2-fluoro-3-oxoprop-1-enyl]pyrrolidine-1-carboxylic acid is CCOC(=O)/C(F)=C/[C@@H]1CCCN1C(=O)O.
What is the InChIKey of (2S)-2-[(Z)-3-ethoxy-2-fluoro-3-oxoprop-1-enyl]pyrrolidine-1-carboxylic acid?
The InChIKey is JLZOOZHSBOBKEO-VQKCLUMFSA-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)/b8-6-/t7-/m0/s1.
What are the key properties of (2S)-2-[(Z)-3-ethoxy-2-fluoro-3-oxoprop-1-enyl]pyrrolidine-1-carboxylic acid?
(2S)-2-[(Z)-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 (2S)-2-[(Z)-3-ethoxy-2-fluoro-3-oxoprop-1-enyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 174212545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).