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

C19H23F3N4O4 — CID 175776873

IUPAC(2R)-3-(acetyloxymethyl)-2-tert-butyl-4-[4-cyano-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylic acid
SMILESCC(=O)OCC1[C@@H](C(C)(C)C)N(C(=O)O)CCN1c1cc(C#N)c(C(F)(F)F)cn1
InChIInChI=1S/C19H23F3N4O4/c1-11(27)30-10-14-16(18(2,3)4)26(17(28)29)6-5-25(14)15-7-12(8-23)13(9-24-15)19(20,21)22/h7,9,14,16H,5-6,10H2,1-4H3,(H,28,29)/t14?,16-/m0/s1
InChIKeyWOTHWRZMMQCISB-WMCAAGNKSA-N
MW428.41 g/mol
LogP3.12
Rot. Bonds3

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

(2R)-3-(acetyloxymethyl)-2-tert-butyl-4-[4-cyano-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylic acid (PubChem CID 175776873) has the molecular formula C19H23F3N4O4 and a molecular weight of 428.41 g/mol. Its IUPAC name is (2R)-3-(acetyloxymethyl)-2-tert-butyl-4-[4-cyano-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name(2R)-3-(acetyloxymethyl)-2-tert-butyl-4-[4-cyano-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylic acid
PubChem CID175776873
Molecular FormulaC19H23F3N4O4
Molecular Weight428.41 g/mol
Exact Mass428.17
IUPAC Name(2R)-3-(acetyloxymethyl)-2-tert-butyl-4-[4-cyano-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylic acid
SMILESCC(=O)OCC1[C@@H](C(C)(C)C)N(C(=O)O)CCN1c1cc(C#N)c(C(F)(F)F)cn1
InChIInChI=1S/C19H23F3N4O4/c1-11(27)30-10-14-16(18(2,3)4)26(17(28)29)6-5-25(14)15-7-12(8-23)13(9-24-15)19(20,21)22/h7,9,14,16H,5-6,10H2,1-4H3,(H,28,29)/t14?,16-/m0/s1
InChIKeyWOTHWRZMMQCISB-WMCAAGNKSA-N
XLogP3.12
TPSA106.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.41
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-(acetyloxymethyl)-2-tert-butyl-4-[4-cyano-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylic acid?
The IUPAC name of (2R)-3-(acetyloxymethyl)-2-tert-butyl-4-[4-cyano-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylic acid (CID 175776873) is (2R)-3-(acetyloxymethyl)-2-tert-butyl-4-[4-cyano-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylic acid.
What is the SMILES notation for (2R)-3-(acetyloxymethyl)-2-tert-butyl-4-[4-cyano-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylic acid?
The canonical SMILES for (2R)-3-(acetyloxymethyl)-2-tert-butyl-4-[4-cyano-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylic acid is CC(=O)OCC1[C@@H](C(C)(C)C)N(C(=O)O)CCN1c1cc(C#N)c(C(F)(F)F)cn1.
What is the InChIKey of (2R)-3-(acetyloxymethyl)-2-tert-butyl-4-[4-cyano-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylic acid?
The InChIKey is WOTHWRZMMQCISB-WMCAAGNKSA-N. The full InChI is InChI=1S/C19H23F3N4O4/c1-11(27)30-10-14-16(18(2,3)4)26(17(28)29)6-5-25(14)15-7-12(8-23)13(9-24-15)19(20,21)22/h7,9,14,16H,5-6,10H2,1-4H3,(H,28,29)/t14?,16-/m0/s1.
What are the key properties of (2R)-3-(acetyloxymethyl)-2-tert-butyl-4-[4-cyano-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylic acid?
(2R)-3-(acetyloxymethyl)-2-tert-butyl-4-[4-cyano-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylic acid has a molecular weight of 428.41 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(acetyloxymethyl)-2-tert-butyl-4-[4-cyano-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 175776873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).