3-propyl-1-(2,2,2-trifluoroethylcarbamoyl)piperidine-3-carboxylic acid

C12H19F3N2O3 — CID 63136170

IUPAC3-propyl-1-(2,2,2-trifluoroethylcarbamoyl)piperidine-3-carboxylic acid
SMILESCCCC1(C(=O)O)CCCN(C(=O)NCC(F)(F)F)C1
InChIInChI=1S/C12H19F3N2O3/c1-2-4-11(9(18)19)5-3-6-17(8-11)10(20)16-7-12(13,14)15/h2-8H2,1H3,(H,16,20)(H,18,19)
InChIKeyPMSXCFZFISKCGV-UHFFFAOYSA-N
MW296.29 g/mol
LogP2.23
Rot. Bonds4

About 3-propyl-1-(2,2,2-trifluoroethylcarbamoyl)piperidine-3-carboxylic acid

3-propyl-1-(2,2,2-trifluoroethylcarbamoyl)piperidine-3-carboxylic acid (PubChem CID 63136170) has the molecular formula C12H19F3N2O3 and a molecular weight of 296.29 g/mol. Its IUPAC name is 3-propyl-1-(2,2,2-trifluoroethylcarbamoyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name3-propyl-1-(2,2,2-trifluoroethylcarbamoyl)piperidine-3-carboxylic acid
PubChem CID63136170
Molecular FormulaC12H19F3N2O3
Molecular Weight296.29 g/mol
Exact Mass296.13
IUPAC Name3-propyl-1-(2,2,2-trifluoroethylcarbamoyl)piperidine-3-carboxylic acid
SMILESCCCC1(C(=O)O)CCCN(C(=O)NCC(F)(F)F)C1
InChIInChI=1S/C12H19F3N2O3/c1-2-4-11(9(18)19)5-3-6-17(8-11)10(20)16-7-12(13,14)15/h2-8H2,1H3,(H,16,20)(H,18,19)
InChIKeyPMSXCFZFISKCGV-UHFFFAOYSA-N
XLogP2.23
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.29
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-propyl-1-(2,2,2-trifluoroethylcarbamoyl)piperidine-3-carboxylic acid?
The IUPAC name of 3-propyl-1-(2,2,2-trifluoroethylcarbamoyl)piperidine-3-carboxylic acid (CID 63136170) is 3-propyl-1-(2,2,2-trifluoroethylcarbamoyl)piperidine-3-carboxylic acid.
What is the SMILES notation for 3-propyl-1-(2,2,2-trifluoroethylcarbamoyl)piperidine-3-carboxylic acid?
The canonical SMILES for 3-propyl-1-(2,2,2-trifluoroethylcarbamoyl)piperidine-3-carboxylic acid is CCCC1(C(=O)O)CCCN(C(=O)NCC(F)(F)F)C1.
What is the InChIKey of 3-propyl-1-(2,2,2-trifluoroethylcarbamoyl)piperidine-3-carboxylic acid?
The InChIKey is PMSXCFZFISKCGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N2O3/c1-2-4-11(9(18)19)5-3-6-17(8-11)10(20)16-7-12(13,14)15/h2-8H2,1H3,(H,16,20)(H,18,19).
What are the key properties of 3-propyl-1-(2,2,2-trifluoroethylcarbamoyl)piperidine-3-carboxylic acid?
3-propyl-1-(2,2,2-trifluoroethylcarbamoyl)piperidine-3-carboxylic acid has a molecular weight of 296.29 g/mol, XLogP of 2.23, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propyl-1-(2,2,2-trifluoroethylcarbamoyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 63136170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).