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

C10H13F2NO4 — CID 123154352

IUPAC3-(1,1-difluoroprop-2-enyl)piperidine-1,3-dicarboxylic acid
SMILESC=CC(F)(F)C1(C(=O)O)CCCN(C(=O)O)C1
InChIInChI=1S/C10H13F2NO4/c1-2-10(11,12)9(7(14)15)4-3-5-13(6-9)8(16)17/h2H,1,3-6H2,(H,14,15)(H,16,17)
InChIKeyCYKMMBGFCLTVPA-UHFFFAOYSA-N
MW249.21 g/mol
LogP1.65
Rot. Bonds3

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

3-(1,1-difluoroprop-2-enyl)piperidine-1,3-dicarboxylic acid (PubChem CID 123154352) has the molecular formula C10H13F2NO4 and a molecular weight of 249.21 g/mol. Its IUPAC name is 3-(1,1-difluoroprop-2-enyl)piperidine-1,3-dicarboxylic acid.

Molecular Properties

Compound Name3-(1,1-difluoroprop-2-enyl)piperidine-1,3-dicarboxylic acid
PubChem CID123154352
Molecular FormulaC10H13F2NO4
Molecular Weight249.21 g/mol
Exact Mass249.08
IUPAC Name3-(1,1-difluoroprop-2-enyl)piperidine-1,3-dicarboxylic acid
SMILESC=CC(F)(F)C1(C(=O)O)CCCN(C(=O)O)C1
InChIInChI=1S/C10H13F2NO4/c1-2-10(11,12)9(7(14)15)4-3-5-13(6-9)8(16)17/h2H,1,3-6H2,(H,14,15)(H,16,17)
InChIKeyCYKMMBGFCLTVPA-UHFFFAOYSA-N
XLogP1.65
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.21
LogP ≤ 51.65
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

1-(1,1-Dimethylethyl) 3-(2-propen-1-yl)-1,3-piperidinedicarboxylate
CID 45074223
3-(1,1-Difluoro-allyl)-piperidine-1,3-dicarboxylic acid 1-tert-butyl ester
CID 58293326
3-(1,1-Difluoroprop-2-enyl)-1-(3,3-dimethylbutanoyl)piperidine-3-carboxylic acid
CID 68063876
3-(1,1-Difluoroprop-2-enyl)piperidine-3-carboxylic acid
CID 88978017
3-(1,1-Difluoroprop-2-enyl)-1-(4,4-dimethylpentanoyl)piperidine-3-carboxylic acid
CID 124177895
Acetaldehyde;3-(1,1-difluoroprop-2-enyl)-1-methylpiperidine-3-carboxylic acid;2,2-dimethylpropane
CID 144129445
Tert-butyl formate;3-(1,1-difluoroprop-2-enyl)-1-methylpiperidine-3-carboxylic acid
CID 144129526
3-[1-Fluoro-1-(methylidene-lambda3-iodanyl)prop-2-enyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 148283364
(3S,4Z)-4-(fluoromethylidene)-3-methylpiperidine-1,3-dicarboxylic acid
CID 176130054
3-Ethyl-5,5-difluoropiperidine-1,3-dicarboxylic acid
CID 89390003
1-(Prop-2-enoyl)-3-(trifluoromethyl)piperidine-3-carboxylic acid
CID 139015579
3-(1,1-Difluoroprop-2-enyl)-1-methylpiperidine-3-carboxylic acid
CID 144129446

Frequently Asked Questions

What is the IUPAC name of 3-(1,1-difluoroprop-2-enyl)piperidine-1,3-dicarboxylic acid?
The IUPAC name of 3-(1,1-difluoroprop-2-enyl)piperidine-1,3-dicarboxylic acid (CID 123154352) is 3-(1,1-difluoroprop-2-enyl)piperidine-1,3-dicarboxylic acid.
What is the SMILES notation for 3-(1,1-difluoroprop-2-enyl)piperidine-1,3-dicarboxylic acid?
The canonical SMILES for 3-(1,1-difluoroprop-2-enyl)piperidine-1,3-dicarboxylic acid is C=CC(F)(F)C1(C(=O)O)CCCN(C(=O)O)C1.
What is the InChIKey of 3-(1,1-difluoroprop-2-enyl)piperidine-1,3-dicarboxylic acid?
The InChIKey is CYKMMBGFCLTVPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F2NO4/c1-2-10(11,12)9(7(14)15)4-3-5-13(6-9)8(16)17/h2H,1,3-6H2,(H,14,15)(H,16,17).
What are the key properties of 3-(1,1-difluoroprop-2-enyl)piperidine-1,3-dicarboxylic acid?
3-(1,1-difluoroprop-2-enyl)piperidine-1,3-dicarboxylic acid has a molecular weight of 249.21 g/mol, XLogP of 1.65, 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)piperidine-1,3-dicarboxylic acid is sourced from PubChem (CID 123154352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).