tert-butyl (3S)-4-(2-ethoxy-2-oxoethyl)-3-(trifluoromethyl)piperazine-1-carboxylate

C14H23F3N2O4 — CID 170322146

IUPACtert-butyl (3S)-4-(2-ethoxy-2-oxoethyl)-3-(trifluoromethyl)piperazine-1-carboxylate
SMILESCCOC(=O)CN1CCN(C(=O)OC(C)(C)C)C[C@H]1C(F)(F)F
InChIInChI=1S/C14H23F3N2O4/c1-5-22-11(20)9-18-6-7-19(8-10(18)14(15,16)17)12(21)23-13(2,3)4/h10H,5-9H2,1-4H3/t10-/m0/s1
InChIKeyBSRTXSOPXFKWCE-JTQLQIEISA-N
MW340.34 g/mol
LogP2.03
Rot. Bonds3

About tert-butyl (3S)-4-(2-ethoxy-2-oxoethyl)-3-(trifluoromethyl)piperazine-1-carboxylate

tert-butyl (3S)-4-(2-ethoxy-2-oxoethyl)-3-(trifluoromethyl)piperazine-1-carboxylate (PubChem CID 170322146) has the molecular formula C14H23F3N2O4 and a molecular weight of 340.34 g/mol. Its IUPAC name is tert-butyl (3S)-4-(2-ethoxy-2-oxoethyl)-3-(trifluoromethyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-4-(2-ethoxy-2-oxoethyl)-3-(trifluoromethyl)piperazine-1-carboxylate
PubChem CID170322146
Molecular FormulaC14H23F3N2O4
Molecular Weight340.34 g/mol
Exact Mass340.16
IUPAC Nametert-butyl (3S)-4-(2-ethoxy-2-oxoethyl)-3-(trifluoromethyl)piperazine-1-carboxylate
SMILESCCOC(=O)CN1CCN(C(=O)OC(C)(C)C)C[C@H]1C(F)(F)F
InChIInChI=1S/C14H23F3N2O4/c1-5-22-11(20)9-18-6-7-19(8-10(18)14(15,16)17)12(21)23-13(2,3)4/h10H,5-9H2,1-4H3/t10-/m0/s1
InChIKeyBSRTXSOPXFKWCE-JTQLQIEISA-N
XLogP2.03
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.34
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-(2-ethoxy-2-oxoethyl)-3-(trifluoromethyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-4-(2-ethoxy-2-oxoethyl)-3-(trifluoromethyl)piperazine-1-carboxylate (CID 170322146) is tert-butyl (3S)-4-(2-ethoxy-2-oxoethyl)-3-(trifluoromethyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-4-(2-ethoxy-2-oxoethyl)-3-(trifluoromethyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-4-(2-ethoxy-2-oxoethyl)-3-(trifluoromethyl)piperazine-1-carboxylate is CCOC(=O)CN1CCN(C(=O)OC(C)(C)C)C[C@H]1C(F)(F)F.
What is the InChIKey of tert-butyl (3S)-4-(2-ethoxy-2-oxoethyl)-3-(trifluoromethyl)piperazine-1-carboxylate?
The InChIKey is BSRTXSOPXFKWCE-JTQLQIEISA-N. The full InChI is InChI=1S/C14H23F3N2O4/c1-5-22-11(20)9-18-6-7-19(8-10(18)14(15,16)17)12(21)23-13(2,3)4/h10H,5-9H2,1-4H3/t10-/m0/s1.
What are the key properties of tert-butyl (3S)-4-(2-ethoxy-2-oxoethyl)-3-(trifluoromethyl)piperazine-1-carboxylate?
tert-butyl (3S)-4-(2-ethoxy-2-oxoethyl)-3-(trifluoromethyl)piperazine-1-carboxylate has a molecular weight of 340.34 g/mol, XLogP of 2.03, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-4-(2-ethoxy-2-oxoethyl)-3-(trifluoromethyl)piperazine-1-carboxylate is sourced from PubChem (CID 170322146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).