3-(1,1-difluoroprop-2-enyl)pyrrolidine-1,3-dicarboxylic acid

C9H11F2NO4 — CID 123745865

IUPAC3-(1,1-difluoroprop-2-enyl)pyrrolidine-1,3-dicarboxylic acid
SMILESC=CC(F)(F)C1(C(=O)O)CCN(C(=O)O)C1
InChIInChI=1S/C9H11F2NO4/c1-2-9(10,11)8(6(13)14)3-4-12(5-8)7(15)16/h2H,1,3-5H2,(H,13,14)(H,15,16)
InChIKeyMPAHJDBUEWAGJZ-UHFFFAOYSA-N
MW235.19 g/mol
LogP1.26
Rot. Bonds3

About 3-(1,1-difluoroprop-2-enyl)pyrrolidine-1,3-dicarboxylic acid

3-(1,1-difluoroprop-2-enyl)pyrrolidine-1,3-dicarboxylic acid (PubChem CID 123745865) has the molecular formula C9H11F2NO4 and a molecular weight of 235.19 g/mol. Its IUPAC name is 3-(1,1-difluoroprop-2-enyl)pyrrolidine-1,3-dicarboxylic acid.

Molecular Properties

Compound Name3-(1,1-difluoroprop-2-enyl)pyrrolidine-1,3-dicarboxylic acid
PubChem CID123745865
Molecular FormulaC9H11F2NO4
Molecular Weight235.19 g/mol
Exact Mass235.07
IUPAC Name3-(1,1-difluoroprop-2-enyl)pyrrolidine-1,3-dicarboxylic acid
SMILESC=CC(F)(F)C1(C(=O)O)CCN(C(=O)O)C1
InChIInChI=1S/C9H11F2NO4/c1-2-9(10,11)8(6(13)14)3-4-12(5-8)7(15)16/h2H,1,3-5H2,(H,13,14)(H,15,16)
InChIKeyMPAHJDBUEWAGJZ-UHFFFAOYSA-N
XLogP1.26
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.19
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(1,1-Difluoroallyl)pyrrolidine-1,3-dicarboxylic acid 1-tert-butyl ester
CID 58293279
3-(1,1-Difluoroprop-2-enyl)pyrrolidine-3-carboxylic acid
CID 68063356
3-(1,1-Difluoroprop-2-enyl)-1-hydroxypyrrolidine-3-carboxylic acid
CID 88977972
1-But-3-enoyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 55226693
1-Pent-4-enoyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63709062
1-But-3-enyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 64314959
1-Pent-4-enyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 64314960
1-(Cyclopent-3-ene-1-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 64767361
1-Hept-6-enyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 113904349
3-Fluoro-1-pent-4-enoylpyrrolidine-3-carboxylic acid
CID 115731693
3-Fluoro-1-(2-prop-2-enylpent-4-enoyl)pyrrolidine-3-carboxylic acid
CID 120202627
(3S,4S)-1-hex-5-enoyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951214

Frequently Asked Questions

What is the IUPAC name of 3-(1,1-difluoroprop-2-enyl)pyrrolidine-1,3-dicarboxylic acid?
The IUPAC name of 3-(1,1-difluoroprop-2-enyl)pyrrolidine-1,3-dicarboxylic acid (CID 123745865) is 3-(1,1-difluoroprop-2-enyl)pyrrolidine-1,3-dicarboxylic acid.
What is the SMILES notation for 3-(1,1-difluoroprop-2-enyl)pyrrolidine-1,3-dicarboxylic acid?
The canonical SMILES for 3-(1,1-difluoroprop-2-enyl)pyrrolidine-1,3-dicarboxylic acid is C=CC(F)(F)C1(C(=O)O)CCN(C(=O)O)C1.
What is the InChIKey of 3-(1,1-difluoroprop-2-enyl)pyrrolidine-1,3-dicarboxylic acid?
The InChIKey is MPAHJDBUEWAGJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F2NO4/c1-2-9(10,11)8(6(13)14)3-4-12(5-8)7(15)16/h2H,1,3-5H2,(H,13,14)(H,15,16).
What are the key properties of 3-(1,1-difluoroprop-2-enyl)pyrrolidine-1,3-dicarboxylic acid?
3-(1,1-difluoroprop-2-enyl)pyrrolidine-1,3-dicarboxylic acid has a molecular weight of 235.19 g/mol, XLogP of 1.26, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-difluoroprop-2-enyl)pyrrolidine-1,3-dicarboxylic acid is sourced from PubChem (CID 123745865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).