(3S)-1-(5,5,5-trifluoropentylcarbamoyl)piperidine-3-carboxylic acid

C12H19F3N2O3 — CID 115521395

IUPAC(3S)-1-(5,5,5-trifluoropentylcarbamoyl)piperidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CCCN(C(=O)NCCCCC(F)(F)F)C1
InChIInChI=1S/C12H19F3N2O3/c13-12(14,15)5-1-2-6-16-11(20)17-7-3-4-9(8-17)10(18)19/h9H,1-8H2,(H,16,20)(H,18,19)/t9-/m0/s1
InChIKeyFGCWKVJDNADKLH-VIFPVBQESA-N
MW296.29 g/mol
LogP2.23
Rot. Bonds5

About (3S)-1-(5,5,5-trifluoropentylcarbamoyl)piperidine-3-carboxylic acid

(3S)-1-(5,5,5-trifluoropentylcarbamoyl)piperidine-3-carboxylic acid (PubChem CID 115521395) has the molecular formula C12H19F3N2O3 and a molecular weight of 296.29 g/mol. Its IUPAC name is (3S)-1-(5,5,5-trifluoropentylcarbamoyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-(5,5,5-trifluoropentylcarbamoyl)piperidine-3-carboxylic acid
PubChem CID115521395
Molecular FormulaC12H19F3N2O3
Molecular Weight296.29 g/mol
Exact Mass296.13
IUPAC Name(3S)-1-(5,5,5-trifluoropentylcarbamoyl)piperidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CCCN(C(=O)NCCCCC(F)(F)F)C1
InChIInChI=1S/C12H19F3N2O3/c13-12(14,15)5-1-2-6-16-11(20)17-7-3-4-9(8-17)10(18)19/h9H,1-8H2,(H,16,20)(H,18,19)/t9-/m0/s1
InChIKeyFGCWKVJDNADKLH-VIFPVBQESA-N
XLogP2.23
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
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

Computed Properties (RDKit)

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

Analyze (3S)-1-(5,5,5-trifluoropentylcarbamoyl)piperidine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(5,5,5-trifluoropentylcarbamoyl)piperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-(5,5,5-trifluoropentylcarbamoyl)piperidine-3-carboxylic acid (CID 115521395) is (3S)-1-(5,5,5-trifluoropentylcarbamoyl)piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-(5,5,5-trifluoropentylcarbamoyl)piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-(5,5,5-trifluoropentylcarbamoyl)piperidine-3-carboxylic acid is O=C(O)[C@H]1CCCN(C(=O)NCCCCC(F)(F)F)C1.
What is the InChIKey of (3S)-1-(5,5,5-trifluoropentylcarbamoyl)piperidine-3-carboxylic acid?
The InChIKey is FGCWKVJDNADKLH-VIFPVBQESA-N. The full InChI is InChI=1S/C12H19F3N2O3/c13-12(14,15)5-1-2-6-16-11(20)17-7-3-4-9(8-17)10(18)19/h9H,1-8H2,(H,16,20)(H,18,19)/t9-/m0/s1.
What are the key properties of (3S)-1-(5,5,5-trifluoropentylcarbamoyl)piperidine-3-carboxylic acid?
(3S)-1-(5,5,5-trifluoropentylcarbamoyl)piperidine-3-carboxylic acid has a molecular weight of 296.29 g/mol, XLogP of 2.23, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(5,5,5-trifluoropentylcarbamoyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 115521395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).