3-methyl-1-(2,2,2-trifluoroethoxycarbonyl)piperidine-3-carboxylic acid

C10H14F3NO4 — CID 63138115

IUPAC3-methyl-1-(2,2,2-trifluoroethoxycarbonyl)piperidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCCN(C(=O)OCC(F)(F)F)C1
InChIInChI=1S/C10H14F3NO4/c1-9(7(15)16)3-2-4-14(5-9)8(17)18-6-10(11,12)13/h2-6H2,1H3,(H,15,16)
InChIKeyHAKIKLSXQHDQRO-UHFFFAOYSA-N
MW269.22 g/mol
LogP1.87
Rot. Bonds2

About 3-methyl-1-(2,2,2-trifluoroethoxycarbonyl)piperidine-3-carboxylic acid

3-methyl-1-(2,2,2-trifluoroethoxycarbonyl)piperidine-3-carboxylic acid (PubChem CID 63138115) has the molecular formula C10H14F3NO4 and a molecular weight of 269.22 g/mol. Its IUPAC name is 3-methyl-1-(2,2,2-trifluoroethoxycarbonyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-(2,2,2-trifluoroethoxycarbonyl)piperidine-3-carboxylic acid
PubChem CID63138115
Molecular FormulaC10H14F3NO4
Molecular Weight269.22 g/mol
Exact Mass269.09
IUPAC Name3-methyl-1-(2,2,2-trifluoroethoxycarbonyl)piperidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCCN(C(=O)OCC(F)(F)F)C1
InChIInChI=1S/C10H14F3NO4/c1-9(7(15)16)3-2-4-14(5-9)8(17)18-6-10(11,12)13/h2-6H2,1H3,(H,15,16)
InChIKeyHAKIKLSXQHDQRO-UHFFFAOYSA-N
XLogP1.87
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.22
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(2,2,2-trifluoroethoxycarbonyl)piperidine-3-carboxylic acid?
The IUPAC name of 3-methyl-1-(2,2,2-trifluoroethoxycarbonyl)piperidine-3-carboxylic acid (CID 63138115) is 3-methyl-1-(2,2,2-trifluoroethoxycarbonyl)piperidine-3-carboxylic acid.
What is the SMILES notation for 3-methyl-1-(2,2,2-trifluoroethoxycarbonyl)piperidine-3-carboxylic acid?
The canonical SMILES for 3-methyl-1-(2,2,2-trifluoroethoxycarbonyl)piperidine-3-carboxylic acid is CC1(C(=O)O)CCCN(C(=O)OCC(F)(F)F)C1.
What is the InChIKey of 3-methyl-1-(2,2,2-trifluoroethoxycarbonyl)piperidine-3-carboxylic acid?
The InChIKey is HAKIKLSXQHDQRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3NO4/c1-9(7(15)16)3-2-4-14(5-9)8(17)18-6-10(11,12)13/h2-6H2,1H3,(H,15,16).
What are the key properties of 3-methyl-1-(2,2,2-trifluoroethoxycarbonyl)piperidine-3-carboxylic acid?
3-methyl-1-(2,2,2-trifluoroethoxycarbonyl)piperidine-3-carboxylic acid has a molecular weight of 269.22 g/mol, XLogP of 1.87, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(2,2,2-trifluoroethoxycarbonyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 63138115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).