1-[3-cyano-5-ethoxycarbonyl-6-(trifluoromethylsulfonyloxy)-2-pyridinyl]piperidine-4-carboxylic acid

C16H16F3N3O7S — CID 86621587

IUPAC1-[3-cyano-5-ethoxycarbonyl-6-(trifluoromethylsulfonyloxy)-2-pyridinyl]piperidine-4-carboxylic acid
SMILESCCOC(=O)c1cc(C#N)c(N2CCC(C(=O)O)CC2)nc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C16H16F3N3O7S/c1-2-28-15(25)11-7-10(8-20)12(22-5-3-9(4-6-22)14(23)24)21-13(11)29-30(26,27)16(17,18)19/h7,9H,2-6H2,1H3,(H,23,24)
InChIKeyANFZVNMQMKKQNA-UHFFFAOYSA-N
MW451.38 g/mol
LogP1.66
Rot. Bonds6

About 1-[3-cyano-5-ethoxycarbonyl-6-(trifluoromethylsulfonyloxy)-2-pyridinyl]piperidine-4-carboxylic acid

1-[3-cyano-5-ethoxycarbonyl-6-(trifluoromethylsulfonyloxy)-2-pyridinyl]piperidine-4-carboxylic acid (PubChem CID 86621587) has the molecular formula C16H16F3N3O7S and a molecular weight of 451.38 g/mol. Its IUPAC name is 1-[3-cyano-5-ethoxycarbonyl-6-(trifluoromethylsulfonyloxy)-2-pyridinyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[3-cyano-5-ethoxycarbonyl-6-(trifluoromethylsulfonyloxy)-2-pyridinyl]piperidine-4-carboxylic acid
PubChem CID86621587
Molecular FormulaC16H16F3N3O7S
Molecular Weight451.38 g/mol
Exact Mass451.07
IUPAC Name1-[3-cyano-5-ethoxycarbonyl-6-(trifluoromethylsulfonyloxy)-2-pyridinyl]piperidine-4-carboxylic acid
SMILESCCOC(=O)c1cc(C#N)c(N2CCC(C(=O)O)CC2)nc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C16H16F3N3O7S/c1-2-28-15(25)11-7-10(8-20)12(22-5-3-9(4-6-22)14(23)24)21-13(11)29-30(26,27)16(17,18)19/h7,9H,2-6H2,1H3,(H,23,24)
InChIKeyANFZVNMQMKKQNA-UHFFFAOYSA-N
XLogP1.66
TPSA146.89 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.38
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-cyano-5-ethoxycarbonyl-6-(trifluoromethylsulfonyloxy)-2-pyridinyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[3-cyano-5-ethoxycarbonyl-6-(trifluoromethylsulfonyloxy)-2-pyridinyl]piperidine-4-carboxylic acid (CID 86621587) is 1-[3-cyano-5-ethoxycarbonyl-6-(trifluoromethylsulfonyloxy)-2-pyridinyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[3-cyano-5-ethoxycarbonyl-6-(trifluoromethylsulfonyloxy)-2-pyridinyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[3-cyano-5-ethoxycarbonyl-6-(trifluoromethylsulfonyloxy)-2-pyridinyl]piperidine-4-carboxylic acid is CCOC(=O)c1cc(C#N)c(N2CCC(C(=O)O)CC2)nc1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of 1-[3-cyano-5-ethoxycarbonyl-6-(trifluoromethylsulfonyloxy)-2-pyridinyl]piperidine-4-carboxylic acid?
The InChIKey is ANFZVNMQMKKQNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N3O7S/c1-2-28-15(25)11-7-10(8-20)12(22-5-3-9(4-6-22)14(23)24)21-13(11)29-30(26,27)16(17,18)19/h7,9H,2-6H2,1H3,(H,23,24).
What are the key properties of 1-[3-cyano-5-ethoxycarbonyl-6-(trifluoromethylsulfonyloxy)-2-pyridinyl]piperidine-4-carboxylic acid?
1-[3-cyano-5-ethoxycarbonyl-6-(trifluoromethylsulfonyloxy)-2-pyridinyl]piperidine-4-carboxylic acid has a molecular weight of 451.38 g/mol, XLogP of 1.66, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-cyano-5-ethoxycarbonyl-6-(trifluoromethylsulfonyloxy)-2-pyridinyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 86621587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).