tert-butyl (3R)-4-(2-methoxy-2-oxoethyl)-3-(trifluoromethyl)piperazine-1-carboxylate

C13H21F3N2O4 — CID 162510235

IUPACtert-butyl (3R)-4-(2-methoxy-2-oxoethyl)-3-(trifluoromethyl)piperazine-1-carboxylate
SMILESCOC(=O)CN1CCN(C(=O)OC(C)(C)C)C[C@@H]1C(F)(F)F
InChIInChI=1S/C13H21F3N2O4/c1-12(2,3)22-11(20)18-6-5-17(8-10(19)21-4)9(7-18)13(14,15)16/h9H,5-8H2,1-4H3/t9-/m1/s1
InChIKeyPGVBNLPMEYVWTR-SECBINFHSA-N
MW326.32 g/mol
LogP1.64
Rot. Bonds2

About tert-butyl (3R)-4-(2-methoxy-2-oxoethyl)-3-(trifluoromethyl)piperazine-1-carboxylate

tert-butyl (3R)-4-(2-methoxy-2-oxoethyl)-3-(trifluoromethyl)piperazine-1-carboxylate (PubChem CID 162510235) has the molecular formula C13H21F3N2O4 and a molecular weight of 326.32 g/mol. Its IUPAC name is tert-butyl (3R)-4-(2-methoxy-2-oxoethyl)-3-(trifluoromethyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-4-(2-methoxy-2-oxoethyl)-3-(trifluoromethyl)piperazine-1-carboxylate
PubChem CID162510235
Molecular FormulaC13H21F3N2O4
Molecular Weight326.32 g/mol
Exact Mass326.15
IUPAC Nametert-butyl (3R)-4-(2-methoxy-2-oxoethyl)-3-(trifluoromethyl)piperazine-1-carboxylate
SMILESCOC(=O)CN1CCN(C(=O)OC(C)(C)C)C[C@@H]1C(F)(F)F
InChIInChI=1S/C13H21F3N2O4/c1-12(2,3)22-11(20)18-6-5-17(8-10(19)21-4)9(7-18)13(14,15)16/h9H,5-8H2,1-4H3/t9-/m1/s1
InChIKeyPGVBNLPMEYVWTR-SECBINFHSA-N
XLogP1.64
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.32
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-4-(2-methoxy-2-oxoethyl)-3-(trifluoromethyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-4-(2-methoxy-2-oxoethyl)-3-(trifluoromethyl)piperazine-1-carboxylate (CID 162510235) is tert-butyl (3R)-4-(2-methoxy-2-oxoethyl)-3-(trifluoromethyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-4-(2-methoxy-2-oxoethyl)-3-(trifluoromethyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-4-(2-methoxy-2-oxoethyl)-3-(trifluoromethyl)piperazine-1-carboxylate is COC(=O)CN1CCN(C(=O)OC(C)(C)C)C[C@@H]1C(F)(F)F.
What is the InChIKey of tert-butyl (3R)-4-(2-methoxy-2-oxoethyl)-3-(trifluoromethyl)piperazine-1-carboxylate?
The InChIKey is PGVBNLPMEYVWTR-SECBINFHSA-N. The full InChI is InChI=1S/C13H21F3N2O4/c1-12(2,3)22-11(20)18-6-5-17(8-10(19)21-4)9(7-18)13(14,15)16/h9H,5-8H2,1-4H3/t9-/m1/s1.
What are the key properties of tert-butyl (3R)-4-(2-methoxy-2-oxoethyl)-3-(trifluoromethyl)piperazine-1-carboxylate?
tert-butyl (3R)-4-(2-methoxy-2-oxoethyl)-3-(trifluoromethyl)piperazine-1-carboxylate has a molecular weight of 326.32 g/mol, XLogP of 1.64, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-4-(2-methoxy-2-oxoethyl)-3-(trifluoromethyl)piperazine-1-carboxylate is sourced from PubChem (CID 162510235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).