1-(2-cyclopent-2-en-1-ylacetyl)-4,4-difluoropiperidine-2-carboxylic acid

C13H17F2NO3 — CID 155956566

IUPAC1-(2-cyclopent-2-en-1-ylacetyl)-4,4-difluoropiperidine-2-carboxylic acid
SMILESO=C(O)C1CC(F)(F)CCN1C(=O)CC1C=CCC1
InChIInChI=1S/C13H17F2NO3/c14-13(15)5-6-16(10(8-13)12(18)19)11(17)7-9-3-1-2-4-9/h1,3,9-10H,2,4-8H2,(H,18,19)
InChIKeyHYZHURVFIJITHK-UHFFFAOYSA-N
MW273.28 g/mol
LogP2.05
Rot. Bonds3

About 1-(2-cyclopent-2-en-1-ylacetyl)-4,4-difluoropiperidine-2-carboxylic acid

1-(2-cyclopent-2-en-1-ylacetyl)-4,4-difluoropiperidine-2-carboxylic acid (PubChem CID 155956566) has the molecular formula C13H17F2NO3 and a molecular weight of 273.28 g/mol. Its IUPAC name is 1-(2-cyclopent-2-en-1-ylacetyl)-4,4-difluoropiperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(2-cyclopent-2-en-1-ylacetyl)-4,4-difluoropiperidine-2-carboxylic acid
PubChem CID155956566
Molecular FormulaC13H17F2NO3
Molecular Weight273.28 g/mol
Exact Mass273.12
IUPAC Name1-(2-cyclopent-2-en-1-ylacetyl)-4,4-difluoropiperidine-2-carboxylic acid
SMILESO=C(O)C1CC(F)(F)CCN1C(=O)CC1C=CCC1
InChIInChI=1S/C13H17F2NO3/c14-13(15)5-6-16(10(8-13)12(18)19)11(17)7-9-3-1-2-4-9/h1,3,9-10H,2,4-8H2,(H,18,19)
InChIKeyHYZHURVFIJITHK-UHFFFAOYSA-N
XLogP2.05
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.28
LogP ≤ 52.05
H-Bond Donors ≤ 51
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 1-(2-cyclopent-2-en-1-ylacetyl)-4,4-difluoropiperidine-2-carboxylic acid?
The IUPAC name of 1-(2-cyclopent-2-en-1-ylacetyl)-4,4-difluoropiperidine-2-carboxylic acid (CID 155956566) is 1-(2-cyclopent-2-en-1-ylacetyl)-4,4-difluoropiperidine-2-carboxylic acid.
What is the SMILES notation for 1-(2-cyclopent-2-en-1-ylacetyl)-4,4-difluoropiperidine-2-carboxylic acid?
The canonical SMILES for 1-(2-cyclopent-2-en-1-ylacetyl)-4,4-difluoropiperidine-2-carboxylic acid is O=C(O)C1CC(F)(F)CCN1C(=O)CC1C=CCC1.
What is the InChIKey of 1-(2-cyclopent-2-en-1-ylacetyl)-4,4-difluoropiperidine-2-carboxylic acid?
The InChIKey is HYZHURVFIJITHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NO3/c14-13(15)5-6-16(10(8-13)12(18)19)11(17)7-9-3-1-2-4-9/h1,3,9-10H,2,4-8H2,(H,18,19).
What are the key properties of 1-(2-cyclopent-2-en-1-ylacetyl)-4,4-difluoropiperidine-2-carboxylic acid?
1-(2-cyclopent-2-en-1-ylacetyl)-4,4-difluoropiperidine-2-carboxylic acid has a molecular weight of 273.28 g/mol, XLogP of 2.05, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyclopent-2-en-1-ylacetyl)-4,4-difluoropiperidine-2-carboxylic acid is sourced from PubChem (CID 155956566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).