1-[2-(trifluoromethoxy)acetyl]piperidine-4-carboxylic acid

C9H12F3NO4 — CID 107876652

IUPAC1-[2-(trifluoromethoxy)acetyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)COC(F)(F)F)CC1
InChIInChI=1S/C9H12F3NO4/c10-9(11,12)17-5-7(14)13-3-1-6(2-4-13)8(15)16/h6H,1-5H2,(H,15,16)
InChIKeyKHTSOPKNMUMWRL-UHFFFAOYSA-N
MW255.19 g/mol
LogP0.85
Rot. Bonds3

About 1-[2-(trifluoromethoxy)acetyl]piperidine-4-carboxylic acid

1-[2-(trifluoromethoxy)acetyl]piperidine-4-carboxylic acid (PubChem CID 107876652) has the molecular formula C9H12F3NO4 and a molecular weight of 255.19 g/mol. Its IUPAC name is 1-[2-(trifluoromethoxy)acetyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(trifluoromethoxy)acetyl]piperidine-4-carboxylic acid
PubChem CID107876652
Molecular FormulaC9H12F3NO4
Molecular Weight255.19 g/mol
Exact Mass255.07
IUPAC Name1-[2-(trifluoromethoxy)acetyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)COC(F)(F)F)CC1
InChIInChI=1S/C9H12F3NO4/c10-9(11,12)17-5-7(14)13-3-1-6(2-4-13)8(15)16/h6H,1-5H2,(H,15,16)
InChIKeyKHTSOPKNMUMWRL-UHFFFAOYSA-N
XLogP0.85
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.19
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Ethyl 1-(2-ethoxyacetyl)piperidine-4-carboxylate
CID 2162839
1-[(2,2,2-Trifluoroethoxy)carbonyl]piperidine-4-carboxylic acid
CID 16227155
3,3-Difluoro-1-(2-methylpropoxycarbonyl)piperidine-4-carboxylic acid
CID 137371991
1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]piperidine-4-carboxylic acid
CID 138595309
1-(3,3,3-Trifluoro-2-hydroxy-2-methylpropanoyl)piperidine-4-carboxylic acid
CID 138595310
3-[(3,5-Dioxomorpholin-4-yl)methyl]pentanoic acid
CID 81065585
1-[2-(2,2,2-Trifluoroethoxy)acetyl]piperidine-4-carboxylic acid
CID 62032767
2-[2-Oxo-2-[4-(trifluoromethyl)piperidin-1-yl]ethoxy]acetic acid
CID 65535012
1-[2-(Trifluoromethoxy)ethyl]piperidine-4-carboxylic acid
CID 65805455
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

Frequently Asked Questions

What is the IUPAC name of 1-[2-(trifluoromethoxy)acetyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[2-(trifluoromethoxy)acetyl]piperidine-4-carboxylic acid (CID 107876652) is 1-[2-(trifluoromethoxy)acetyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[2-(trifluoromethoxy)acetyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[2-(trifluoromethoxy)acetyl]piperidine-4-carboxylic acid is O=C(O)C1CCN(C(=O)COC(F)(F)F)CC1.
What is the InChIKey of 1-[2-(trifluoromethoxy)acetyl]piperidine-4-carboxylic acid?
The InChIKey is KHTSOPKNMUMWRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3NO4/c10-9(11,12)17-5-7(14)13-3-1-6(2-4-13)8(15)16/h6H,1-5H2,(H,15,16).
What are the key properties of 1-[2-(trifluoromethoxy)acetyl]piperidine-4-carboxylic acid?
1-[2-(trifluoromethoxy)acetyl]piperidine-4-carboxylic acid has a molecular weight of 255.19 g/mol, XLogP of 0.85, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(trifluoromethoxy)acetyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 107876652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).