(3R)-3-(acetyloxymethyl)-4-[4-cyano-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylic acid

C15H15F3N4O4 — CID 170428554

IUPAC(3R)-3-(acetyloxymethyl)-4-[4-cyano-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylic acid
SMILESCC(=O)OC[C@H]1CN(C(=O)O)CCN1c1cc(C#N)c(C(F)(F)F)cn1
InChIInChI=1S/C15H15F3N4O4/c1-9(23)26-8-11-7-21(14(24)25)2-3-22(11)13-4-10(5-19)12(6-20-13)15(16,17)18/h4,6,11H,2-3,7-8H2,1H3,(H,24,25)/t11-/m1/s1
InChIKeyQMFXEMUTXMCWGP-LLVKDONJSA-N
MW372.30 g/mol
LogP1.70
Rot. Bonds3

About (3R)-3-(acetyloxymethyl)-4-[4-cyano-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylic acid

(3R)-3-(acetyloxymethyl)-4-[4-cyano-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylic acid (PubChem CID 170428554) has the molecular formula C15H15F3N4O4 and a molecular weight of 372.30 g/mol. Its IUPAC name is (3R)-3-(acetyloxymethyl)-4-[4-cyano-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-(acetyloxymethyl)-4-[4-cyano-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylic acid
PubChem CID170428554
Molecular FormulaC15H15F3N4O4
Molecular Weight372.30 g/mol
Exact Mass372.10
IUPAC Name(3R)-3-(acetyloxymethyl)-4-[4-cyano-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylic acid
SMILESCC(=O)OC[C@H]1CN(C(=O)O)CCN1c1cc(C#N)c(C(F)(F)F)cn1
InChIInChI=1S/C15H15F3N4O4/c1-9(23)26-8-11-7-21(14(24)25)2-3-22(11)13-4-10(5-19)12(6-20-13)15(16,17)18/h4,6,11H,2-3,7-8H2,1H3,(H,24,25)/t11-/m1/s1
InChIKeyQMFXEMUTXMCWGP-LLVKDONJSA-N
XLogP1.70
TPSA106.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.30
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-(acetyloxymethyl)-4-[4-cyano-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylic acid?
The IUPAC name of (3R)-3-(acetyloxymethyl)-4-[4-cyano-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylic acid (CID 170428554) is (3R)-3-(acetyloxymethyl)-4-[4-cyano-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylic acid.
What is the SMILES notation for (3R)-3-(acetyloxymethyl)-4-[4-cyano-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylic acid?
The canonical SMILES for (3R)-3-(acetyloxymethyl)-4-[4-cyano-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylic acid is CC(=O)OC[C@H]1CN(C(=O)O)CCN1c1cc(C#N)c(C(F)(F)F)cn1.
What is the InChIKey of (3R)-3-(acetyloxymethyl)-4-[4-cyano-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylic acid?
The InChIKey is QMFXEMUTXMCWGP-LLVKDONJSA-N. The full InChI is InChI=1S/C15H15F3N4O4/c1-9(23)26-8-11-7-21(14(24)25)2-3-22(11)13-4-10(5-19)12(6-20-13)15(16,17)18/h4,6,11H,2-3,7-8H2,1H3,(H,24,25)/t11-/m1/s1.
What are the key properties of (3R)-3-(acetyloxymethyl)-4-[4-cyano-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylic acid?
(3R)-3-(acetyloxymethyl)-4-[4-cyano-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylic acid has a molecular weight of 372.30 g/mol, XLogP of 1.70, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(acetyloxymethyl)-4-[4-cyano-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 170428554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).