2-but-3-enyl-4-fluoropyrrolidine-1,2-dicarboxylic acid

C10H14FNO4 — CID 175894497

IUPAC2-but-3-enyl-4-fluoropyrrolidine-1,2-dicarboxylic acid
SMILESC=CCCC1(C(=O)O)CC(F)CN1C(=O)O
InChIInChI=1S/C10H14FNO4/c1-2-3-4-10(8(13)14)5-7(11)6-12(10)9(15)16/h2,7H,1,3-6H2,(H,13,14)(H,15,16)
InChIKeyGSTZWRNZBKBPIE-UHFFFAOYSA-N
MW231.22 g/mol
LogP1.50
Rot. Bonds4

About 2-but-3-enyl-4-fluoropyrrolidine-1,2-dicarboxylic acid

2-but-3-enyl-4-fluoropyrrolidine-1,2-dicarboxylic acid (PubChem CID 175894497) has the molecular formula C10H14FNO4 and a molecular weight of 231.22 g/mol. Its IUPAC name is 2-but-3-enyl-4-fluoropyrrolidine-1,2-dicarboxylic acid.

Molecular Properties

Compound Name2-but-3-enyl-4-fluoropyrrolidine-1,2-dicarboxylic acid
PubChem CID175894497
Molecular FormulaC10H14FNO4
Molecular Weight231.22 g/mol
Exact Mass231.09
IUPAC Name2-but-3-enyl-4-fluoropyrrolidine-1,2-dicarboxylic acid
SMILESC=CCCC1(C(=O)O)CC(F)CN1C(=O)O
InChIInChI=1S/C10H14FNO4/c1-2-3-4-10(8(13)14)5-7(11)6-12(10)9(15)16/h2,7H,1,3-6H2,(H,13,14)(H,15,16)
InChIKeyGSTZWRNZBKBPIE-UHFFFAOYSA-N
XLogP1.50
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.22
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-but-3-enyl-4-fluoropyrrolidine-1,2-dicarboxylic acid?
The IUPAC name of 2-but-3-enyl-4-fluoropyrrolidine-1,2-dicarboxylic acid (CID 175894497) is 2-but-3-enyl-4-fluoropyrrolidine-1,2-dicarboxylic acid.
What is the SMILES notation for 2-but-3-enyl-4-fluoropyrrolidine-1,2-dicarboxylic acid?
The canonical SMILES for 2-but-3-enyl-4-fluoropyrrolidine-1,2-dicarboxylic acid is C=CCCC1(C(=O)O)CC(F)CN1C(=O)O.
What is the InChIKey of 2-but-3-enyl-4-fluoropyrrolidine-1,2-dicarboxylic acid?
The InChIKey is GSTZWRNZBKBPIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14FNO4/c1-2-3-4-10(8(13)14)5-7(11)6-12(10)9(15)16/h2,7H,1,3-6H2,(H,13,14)(H,15,16).
What are the key properties of 2-but-3-enyl-4-fluoropyrrolidine-1,2-dicarboxylic acid?
2-but-3-enyl-4-fluoropyrrolidine-1,2-dicarboxylic acid has a molecular weight of 231.22 g/mol, XLogP of 1.50, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-3-enyl-4-fluoropyrrolidine-1,2-dicarboxylic acid is sourced from PubChem (CID 175894497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).