4-propyl-1-[2-(2,2,2-trifluoroethoxy)acetyl]piperidine-4-carboxylic acid

C13H20F3NO4 — CID 103205970

IUPAC4-propyl-1-[2-(2,2,2-trifluoroethoxy)acetyl]piperidine-4-carboxylic acid
SMILESCCCC1(C(=O)O)CCN(C(=O)COCC(F)(F)F)CC1
InChIInChI=1S/C13H20F3NO4/c1-2-3-12(11(19)20)4-6-17(7-5-12)10(18)8-21-9-13(14,15)16/h2-9H2,1H3,(H,19,20)
InChIKeyXPVVZYFFKCRTJU-UHFFFAOYSA-N
MW311.30 g/mol
LogP2.06
Rot. Bonds6

About 4-propyl-1-[2-(2,2,2-trifluoroethoxy)acetyl]piperidine-4-carboxylic acid

4-propyl-1-[2-(2,2,2-trifluoroethoxy)acetyl]piperidine-4-carboxylic acid (PubChem CID 103205970) has the molecular formula C13H20F3NO4 and a molecular weight of 311.30 g/mol. Its IUPAC name is 4-propyl-1-[2-(2,2,2-trifluoroethoxy)acetyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name4-propyl-1-[2-(2,2,2-trifluoroethoxy)acetyl]piperidine-4-carboxylic acid
PubChem CID103205970
Molecular FormulaC13H20F3NO4
Molecular Weight311.30 g/mol
Exact Mass311.13
IUPAC Name4-propyl-1-[2-(2,2,2-trifluoroethoxy)acetyl]piperidine-4-carboxylic acid
SMILESCCCC1(C(=O)O)CCN(C(=O)COCC(F)(F)F)CC1
InChIInChI=1S/C13H20F3NO4/c1-2-3-12(11(19)20)4-6-17(7-5-12)10(18)8-21-9-13(14,15)16/h2-9H2,1H3,(H,19,20)
InChIKeyXPVVZYFFKCRTJU-UHFFFAOYSA-N
XLogP2.06
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.30
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(2,2,2-Trifluoroethoxy)acetyl]piperidine-4-carboxylic acid
CID 62032767
4-Propyl-1-(2,2,2-trifluoroethoxycarbonyl)piperidine-4-carboxylic acid
CID 63125711
4-Propyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]piperidine-4-carboxylic acid
CID 63127165
4-Propyl-1-[2-(trifluoromethoxy)ethyl]piperidine-4-carboxylic acid
CID 65803286
1-[2-(1,1,1-Trifluoropropan-2-yloxy)acetyl]piperidine-4-carboxylic acid
CID 66274746
1-[2-(2,2-Difluoroethoxy)acetyl]piperidine-4-carboxylic acid
CID 82004808
1-[2-(4,4,4-Trifluorobutoxy)acetyl]piperidine-4-carboxylic acid
CID 82788846
1-[2-(3,3,3-Trifluoropropoxy)acetyl]piperidine-4-carboxylic acid
CID 82956537
Ethyl 1-[2-(2,2,2-trifluoroethoxy)acetyl]piperidine-4-carboxylate
CID 86990219
4-Ethyl-1-[2-(2,2,2-trifluoroethoxy)acetyl]piperidine-4-carboxylic acid
CID 103205968
1-[3-(2,2-Difluoroethoxy)propanoyl]-4-propylpiperidine-4-carboxylic acid
CID 103205971
3-Methyl-1-[2-(2,2,2-trifluoroethoxy)acetyl]piperidine-3-carboxylic acid
CID 103205972

Frequently Asked Questions

What is the IUPAC name of 4-propyl-1-[2-(2,2,2-trifluoroethoxy)acetyl]piperidine-4-carboxylic acid?
The IUPAC name of 4-propyl-1-[2-(2,2,2-trifluoroethoxy)acetyl]piperidine-4-carboxylic acid (CID 103205970) is 4-propyl-1-[2-(2,2,2-trifluoroethoxy)acetyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 4-propyl-1-[2-(2,2,2-trifluoroethoxy)acetyl]piperidine-4-carboxylic acid?
The canonical SMILES for 4-propyl-1-[2-(2,2,2-trifluoroethoxy)acetyl]piperidine-4-carboxylic acid is CCCC1(C(=O)O)CCN(C(=O)COCC(F)(F)F)CC1.
What is the InChIKey of 4-propyl-1-[2-(2,2,2-trifluoroethoxy)acetyl]piperidine-4-carboxylic acid?
The InChIKey is XPVVZYFFKCRTJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3NO4/c1-2-3-12(11(19)20)4-6-17(7-5-12)10(18)8-21-9-13(14,15)16/h2-9H2,1H3,(H,19,20).
What are the key properties of 4-propyl-1-[2-(2,2,2-trifluoroethoxy)acetyl]piperidine-4-carboxylic acid?
4-propyl-1-[2-(2,2,2-trifluoroethoxy)acetyl]piperidine-4-carboxylic acid has a molecular weight of 311.30 g/mol, XLogP of 2.06, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propyl-1-[2-(2,2,2-trifluoroethoxy)acetyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 103205970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).