4-acetyloxy-4-[(E)-4,4,4-trifluorobut-1-enyl]piperidine-1-carboxylic acid

C12H16F3NO4 — CID 141414942

IUPAC4-acetyloxy-4-[(E)-4,4,4-trifluorobut-1-enyl]piperidine-1-carboxylic acid
SMILESCC(=O)OC1(/C=C/CC(F)(F)F)CCN(C(=O)O)CC1
InChIInChI=1S/C12H16F3NO4/c1-9(17)20-11(3-2-4-12(13,14)15)5-7-16(8-6-11)10(18)19/h2-3H,4-8H2,1H3,(H,18,19)/b3-2+
InChIKeyKLHAWHTYTCGBJJ-NSCUHMNNSA-N
MW295.26 g/mol
LogP2.57
Rot. Bonds3

About 4-acetyloxy-4-[(E)-4,4,4-trifluorobut-1-enyl]piperidine-1-carboxylic acid

4-acetyloxy-4-[(E)-4,4,4-trifluorobut-1-enyl]piperidine-1-carboxylic acid (PubChem CID 141414942) has the molecular formula C12H16F3NO4 and a molecular weight of 295.26 g/mol. Its IUPAC name is 4-acetyloxy-4-[(E)-4,4,4-trifluorobut-1-enyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-acetyloxy-4-[(E)-4,4,4-trifluorobut-1-enyl]piperidine-1-carboxylic acid
PubChem CID141414942
Molecular FormulaC12H16F3NO4
Molecular Weight295.26 g/mol
Exact Mass295.10
IUPAC Name4-acetyloxy-4-[(E)-4,4,4-trifluorobut-1-enyl]piperidine-1-carboxylic acid
SMILESCC(=O)OC1(/C=C/CC(F)(F)F)CCN(C(=O)O)CC1
InChIInChI=1S/C12H16F3NO4/c1-9(17)20-11(3-2-4-12(13,14)15)5-7-16(8-6-11)10(18)19/h2-3H,4-8H2,1H3,(H,18,19)/b3-2+
InChIKeyKLHAWHTYTCGBJJ-NSCUHMNNSA-N
XLogP2.57
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.26
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 4-acetyloxy-4-[(E)-4,4,4-trifluorobut-1-enyl]piperidine-1-carboxylic acid?
The IUPAC name of 4-acetyloxy-4-[(E)-4,4,4-trifluorobut-1-enyl]piperidine-1-carboxylic acid (CID 141414942) is 4-acetyloxy-4-[(E)-4,4,4-trifluorobut-1-enyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-acetyloxy-4-[(E)-4,4,4-trifluorobut-1-enyl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-acetyloxy-4-[(E)-4,4,4-trifluorobut-1-enyl]piperidine-1-carboxylic acid is CC(=O)OC1(/C=C/CC(F)(F)F)CCN(C(=O)O)CC1.
What is the InChIKey of 4-acetyloxy-4-[(E)-4,4,4-trifluorobut-1-enyl]piperidine-1-carboxylic acid?
The InChIKey is KLHAWHTYTCGBJJ-NSCUHMNNSA-N. The full InChI is InChI=1S/C12H16F3NO4/c1-9(17)20-11(3-2-4-12(13,14)15)5-7-16(8-6-11)10(18)19/h2-3H,4-8H2,1H3,(H,18,19)/b3-2+.
What are the key properties of 4-acetyloxy-4-[(E)-4,4,4-trifluorobut-1-enyl]piperidine-1-carboxylic acid?
4-acetyloxy-4-[(E)-4,4,4-trifluorobut-1-enyl]piperidine-1-carboxylic acid has a molecular weight of 295.26 g/mol, XLogP of 2.57, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyloxy-4-[(E)-4,4,4-trifluorobut-1-enyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 141414942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).