3-fluoro-1-[(Z)-2-methylbut-2-enoyl]pyrrolidine-3-carboxylic acid

C10H14FNO3 — CID 115910024

IUPAC3-fluoro-1-[(Z)-2-methylbut-2-enoyl]pyrrolidine-3-carboxylic acid
SMILESC/C=C(/C)C(=O)N1CCC(F)(C(=O)O)C1
InChIInChI=1S/C10H14FNO3/c1-3-7(2)8(13)12-5-4-10(11,6-12)9(14)15/h3H,4-6H2,1-2H3,(H,14,15)/b7-3-
InChIKeyKGTXFOKPFICHSH-CLTKARDFSA-N
MW215.22 g/mol
LogP0.98
Rot. Bonds2

About 3-fluoro-1-[(Z)-2-methylbut-2-enoyl]pyrrolidine-3-carboxylic acid

3-fluoro-1-[(Z)-2-methylbut-2-enoyl]pyrrolidine-3-carboxylic acid (PubChem CID 115910024) has the molecular formula C10H14FNO3 and a molecular weight of 215.22 g/mol. Its IUPAC name is 3-fluoro-1-[(Z)-2-methylbut-2-enoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-fluoro-1-[(Z)-2-methylbut-2-enoyl]pyrrolidine-3-carboxylic acid
PubChem CID115910024
Molecular FormulaC10H14FNO3
Molecular Weight215.22 g/mol
Exact Mass215.10
IUPAC Name3-fluoro-1-[(Z)-2-methylbut-2-enoyl]pyrrolidine-3-carboxylic acid
SMILESC/C=C(/C)C(=O)N1CCC(F)(C(=O)O)C1
InChIInChI=1S/C10H14FNO3/c1-3-7(2)8(13)12-5-4-10(11,6-12)9(14)15/h3H,4-6H2,1-2H3,(H,14,15)/b7-3-
InChIKeyKGTXFOKPFICHSH-CLTKARDFSA-N
XLogP0.98
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.22
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 3-fluoro-1-[(Z)-2-methylbut-2-enoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-fluoro-1-[(Z)-2-methylbut-2-enoyl]pyrrolidine-3-carboxylic acid (CID 115910024) is 3-fluoro-1-[(Z)-2-methylbut-2-enoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-fluoro-1-[(Z)-2-methylbut-2-enoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-fluoro-1-[(Z)-2-methylbut-2-enoyl]pyrrolidine-3-carboxylic acid is C/C=C(/C)C(=O)N1CCC(F)(C(=O)O)C1.
What is the InChIKey of 3-fluoro-1-[(Z)-2-methylbut-2-enoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is KGTXFOKPFICHSH-CLTKARDFSA-N. The full InChI is InChI=1S/C10H14FNO3/c1-3-7(2)8(13)12-5-4-10(11,6-12)9(14)15/h3H,4-6H2,1-2H3,(H,14,15)/b7-3-.
What are the key properties of 3-fluoro-1-[(Z)-2-methylbut-2-enoyl]pyrrolidine-3-carboxylic acid?
3-fluoro-1-[(Z)-2-methylbut-2-enoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 215.22 g/mol, XLogP of 0.98, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-1-[(Z)-2-methylbut-2-enoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 115910024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).