(2R)-2-tert-butyl-4-(2-ethoxy-2-oxoethyl)-3-(trifluoromethyl)piperazine-1-carboxylic acid

C14H23F3N2O4 — CID 176886882

IUPAC(2R)-2-tert-butyl-4-(2-ethoxy-2-oxoethyl)-3-(trifluoromethyl)piperazine-1-carboxylic acid
SMILESCCOC(=O)CN1CCN(C(=O)O)[C@H](C(C)(C)C)C1C(F)(F)F
InChIInChI=1S/C14H23F3N2O4/c1-5-23-9(20)8-18-6-7-19(12(21)22)10(13(2,3)4)11(18)14(15,16)17/h10-11H,5-8H2,1-4H3,(H,21,22)/t10-,11?/m0/s1
InChIKeySRGBHAFWOKHRBP-VUWPPUDQSA-N
MW340.34 g/mol
LogP2.19
Rot. Bonds3

About (2R)-2-tert-butyl-4-(2-ethoxy-2-oxoethyl)-3-(trifluoromethyl)piperazine-1-carboxylic acid

(2R)-2-tert-butyl-4-(2-ethoxy-2-oxoethyl)-3-(trifluoromethyl)piperazine-1-carboxylic acid (PubChem CID 176886882) has the molecular formula C14H23F3N2O4 and a molecular weight of 340.34 g/mol. Its IUPAC name is (2R)-2-tert-butyl-4-(2-ethoxy-2-oxoethyl)-3-(trifluoromethyl)piperazine-1-carboxylic acid.

Molecular Properties

Compound Name(2R)-2-tert-butyl-4-(2-ethoxy-2-oxoethyl)-3-(trifluoromethyl)piperazine-1-carboxylic acid
PubChem CID176886882
Molecular FormulaC14H23F3N2O4
Molecular Weight340.34 g/mol
Exact Mass340.16
IUPAC Name(2R)-2-tert-butyl-4-(2-ethoxy-2-oxoethyl)-3-(trifluoromethyl)piperazine-1-carboxylic acid
SMILESCCOC(=O)CN1CCN(C(=O)O)[C@H](C(C)(C)C)C1C(F)(F)F
InChIInChI=1S/C14H23F3N2O4/c1-5-23-9(20)8-18-6-7-19(12(21)22)10(13(2,3)4)11(18)14(15,16)17/h10-11H,5-8H2,1-4H3,(H,21,22)/t10-,11?/m0/s1
InChIKeySRGBHAFWOKHRBP-VUWPPUDQSA-N
XLogP2.19
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.34
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-tert-butyl-4-(2-ethoxy-2-oxoethyl)-3-(trifluoromethyl)piperazine-1-carboxylic acid?
The IUPAC name of (2R)-2-tert-butyl-4-(2-ethoxy-2-oxoethyl)-3-(trifluoromethyl)piperazine-1-carboxylic acid (CID 176886882) is (2R)-2-tert-butyl-4-(2-ethoxy-2-oxoethyl)-3-(trifluoromethyl)piperazine-1-carboxylic acid.
What is the SMILES notation for (2R)-2-tert-butyl-4-(2-ethoxy-2-oxoethyl)-3-(trifluoromethyl)piperazine-1-carboxylic acid?
The canonical SMILES for (2R)-2-tert-butyl-4-(2-ethoxy-2-oxoethyl)-3-(trifluoromethyl)piperazine-1-carboxylic acid is CCOC(=O)CN1CCN(C(=O)O)[C@H](C(C)(C)C)C1C(F)(F)F.
What is the InChIKey of (2R)-2-tert-butyl-4-(2-ethoxy-2-oxoethyl)-3-(trifluoromethyl)piperazine-1-carboxylic acid?
The InChIKey is SRGBHAFWOKHRBP-VUWPPUDQSA-N. The full InChI is InChI=1S/C14H23F3N2O4/c1-5-23-9(20)8-18-6-7-19(12(21)22)10(13(2,3)4)11(18)14(15,16)17/h10-11H,5-8H2,1-4H3,(H,21,22)/t10-,11?/m0/s1.
What are the key properties of (2R)-2-tert-butyl-4-(2-ethoxy-2-oxoethyl)-3-(trifluoromethyl)piperazine-1-carboxylic acid?
(2R)-2-tert-butyl-4-(2-ethoxy-2-oxoethyl)-3-(trifluoromethyl)piperazine-1-carboxylic acid has a molecular weight of 340.34 g/mol, XLogP of 2.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-tert-butyl-4-(2-ethoxy-2-oxoethyl)-3-(trifluoromethyl)piperazine-1-carboxylic acid is sourced from PubChem (CID 176886882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).