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

C10H14FNO4 — CID 174227082

IUPAC2-[(Z)-3-ethoxy-2-fluoro-3-oxoprop-1-enyl]pyrrolidine-1-carboxylic acid
SMILESCCOC(=O)/C(F)=C/C1CCCN1C(=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-
InChIKeyJLZOOZHSBOBKEO-VURMDHGXSA-N
MW231.22 g/mol
LogP1.55
Rot. Bonds3

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

2-[(Z)-3-ethoxy-2-fluoro-3-oxoprop-1-enyl]pyrrolidine-1-carboxylic acid (PubChem CID 174227082) has the molecular formula C10H14FNO4 and a molecular weight of 231.22 g/mol. Its IUPAC name is 2-[(Z)-3-ethoxy-2-fluoro-3-oxoprop-1-enyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name2-[(Z)-3-ethoxy-2-fluoro-3-oxoprop-1-enyl]pyrrolidine-1-carboxylic acid
PubChem CID174227082
Molecular FormulaC10H14FNO4
Molecular Weight231.22 g/mol
Exact Mass231.09
IUPAC Name2-[(Z)-3-ethoxy-2-fluoro-3-oxoprop-1-enyl]pyrrolidine-1-carboxylic acid
SMILESCCOC(=O)/C(F)=C/C1CCCN1C(=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-
InChIKeyJLZOOZHSBOBKEO-VURMDHGXSA-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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Related Compounds

(2R)-2-(2,2-dibromoethenyl)pyrrolidine-1-carboxylic acid
CID 18644464
(2R)-2-(3-hydroxyprop-1-enyl)pyrrolidine-1-carboxylic acid
CID 69317593
benzyl (2R)-2-(2-ethoxycarbonylbut-1-enyl)pyrrolidine-1-carboxylate
CID 139725156
ethyl 2-(2-methylpyrrolidin-1-yl)-2-oxoacetate
CID 60973596
(Z)-2-fluoro-3-(1-methylpyrrolidin-2-yl)prop-2-enoic acid
CID 170967279
ethyl (E)-2-fluorobut-2-enoate
CID 15594785
(2S)-1-ethoxycarbonylpyrrolidine-2-carboxylic acid
CID 1263680
2-(2-sulfamoylethenyl)pyrrolidine-1-carboxylic acid
CID 154997321
(3-ethoxy-2-fluoro-3-oxoprop-1-enyl) cyclopropanecarboxylate
CID 70472016
ethyl 2-[(2S)-1-(2-amino-3-cyclopentylpropanoyl)pyrrolidin-2-yl]-2-oxoacetate
CID 173252396
(3R)-3-[[5-(3-ethoxy-2-fluoro-3-oxoprop-1-enyl)-2-pyridinyl]amino]piperidine-1-carboxylic acid
CID 68959142
(2R)-1-[(2S,3S)-2-amino-3-methylpentanoyl]pyrrolidine-2-carbaldehyde
CID 91416761

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-3-ethoxy-2-fluoro-3-oxoprop-1-enyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of 2-[(Z)-3-ethoxy-2-fluoro-3-oxoprop-1-enyl]pyrrolidine-1-carboxylic acid (CID 174227082) is 2-[(Z)-3-ethoxy-2-fluoro-3-oxoprop-1-enyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for 2-[(Z)-3-ethoxy-2-fluoro-3-oxoprop-1-enyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for 2-[(Z)-3-ethoxy-2-fluoro-3-oxoprop-1-enyl]pyrrolidine-1-carboxylic acid is CCOC(=O)/C(F)=C/C1CCCN1C(=O)O.
What is the InChIKey of 2-[(Z)-3-ethoxy-2-fluoro-3-oxoprop-1-enyl]pyrrolidine-1-carboxylic acid?
The InChIKey is JLZOOZHSBOBKEO-VURMDHGXSA-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-.
What are the key properties of 2-[(Z)-3-ethoxy-2-fluoro-3-oxoprop-1-enyl]pyrrolidine-1-carboxylic acid?
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 2-[(Z)-3-ethoxy-2-fluoro-3-oxoprop-1-enyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 174227082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).