1-methylpiperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid

C9H14F3NO4 — CID 159105464

IUPAC1-methylpiperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCN1CCC(C(=O)O)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C7H13NO2.C2HF3O2/c1-8-4-2-6(3-5-8)7(9)10;3-2(4,5)1(6)7/h6H,2-5H2,1H3,(H,9,10);(H,6,7)
InChIKeyKDVBRRHYTGOKRE-UHFFFAOYSA-N
MW257.21 g/mol
LogP1.05
Rot. Bonds1

About 1-methylpiperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid

1-methylpiperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 159105464) has the molecular formula C9H14F3NO4 and a molecular weight of 257.21 g/mol. Its IUPAC name is 1-methylpiperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-methylpiperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID159105464
Molecular FormulaC9H14F3NO4
Molecular Weight257.21 g/mol
Exact Mass257.09
IUPAC Name1-methylpiperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCN1CCC(C(=O)O)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C7H13NO2.C2HF3O2/c1-8-4-2-6(3-5-8)7(9)10;3-2(4,5)1(6)7/h6H,2-5H2,1H3,(H,9,10);(H,6,7)
InChIKeyKDVBRRHYTGOKRE-UHFFFAOYSA-N
XLogP1.05
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.21
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-Methylpiperidine-4-carboxylic acid
CID 2736939
4-Piperidinecarboxylic acid, 1-methyl-, hydrochloride (1:1)
CID 2760043
1-Isopropylpiperidine-4-Carboxylic Acid
CID 6484187
1-Propylpiperidine-4-carboxylic acid hydrochloride
CID 43810467
1-Ethylpiperidine-4-carboxylic acid hydrochloride
CID 45075030
1-Boc-3,3-difluoropiperidin-4-carboxylic acid
CID 72207303
1-(2,2-Difluoroethyl)piperidine-4-carboxylic acid hydrochloride
CID 91647610
1-(2,2,2-Trifluoroethyl)piperidine-4-carboxylic acid hydrochloride
CID 91663079
4-Fluoro-1-methylpiperidine-4-carboxylic acid hydrochloride
CID 91667882
1-(Carbonofluoridoyl)piperidine-4-carboxylic acid
CID 143488886
1-(2-Fluoroethyl)piperidine-4-carboxylic acid hydrochloride
CID 165997509
4-Carboxy-1,1-Dimethylpiperidin-1-Ium
CID 71385008

Frequently Asked Questions

What is the IUPAC name of 1-methylpiperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-methylpiperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid (CID 159105464) is 1-methylpiperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-methylpiperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-methylpiperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid is CN1CCC(C(=O)O)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-methylpiperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is KDVBRRHYTGOKRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO2.C2HF3O2/c1-8-4-2-6(3-5-8)7(9)10;3-2(4,5)1(6)7/h6H,2-5H2,1H3,(H,9,10);(H,6,7).
What are the key properties of 1-methylpiperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid?
1-methylpiperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 257.21 g/mol, XLogP of 1.05, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylpiperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 159105464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).