[2-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-4-(trifluoromethyl)phenyl]methyl piperazine-1-carboxylate

C19H25F3N2O5 — CID 153280171

IUPAC[2-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-4-(trifluoromethyl)phenyl]methyl piperazine-1-carboxylate
SMILESCCOC(=O)C(C)(C)Oc1cc(C(F)(F)F)ccc1COC(=O)N1CCNCC1
InChIInChI=1S/C19H25F3N2O5/c1-4-27-16(25)18(2,3)29-15-11-14(19(20,21)22)6-5-13(15)12-28-17(26)24-9-7-23-8-10-24/h5-6,11,23H,4,7-10,12H2,1-3H3
InChIKeyUKEGDLQJGRZWPB-UHFFFAOYSA-N
MW418.41 g/mol
LogP2.97
Rot. Bonds6

About [2-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-4-(trifluoromethyl)phenyl]methyl piperazine-1-carboxylate

[2-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-4-(trifluoromethyl)phenyl]methyl piperazine-1-carboxylate (PubChem CID 153280171) has the molecular formula C19H25F3N2O5 and a molecular weight of 418.41 g/mol. Its IUPAC name is [2-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-4-(trifluoromethyl)phenyl]methyl piperazine-1-carboxylate.

Molecular Properties

Compound Name[2-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-4-(trifluoromethyl)phenyl]methyl piperazine-1-carboxylate
PubChem CID153280171
Molecular FormulaC19H25F3N2O5
Molecular Weight418.41 g/mol
Exact Mass418.17
IUPAC Name[2-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-4-(trifluoromethyl)phenyl]methyl piperazine-1-carboxylate
SMILESCCOC(=O)C(C)(C)Oc1cc(C(F)(F)F)ccc1COC(=O)N1CCNCC1
InChIInChI=1S/C19H25F3N2O5/c1-4-27-16(25)18(2,3)29-15-11-14(19(20,21)22)6-5-13(15)12-28-17(26)24-9-7-23-8-10-24/h5-6,11,23H,4,7-10,12H2,1-3H3
InChIKeyUKEGDLQJGRZWPB-UHFFFAOYSA-N
XLogP2.97
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.41
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-4-(trifluoromethyl)phenyl]methyl piperazine-1-carboxylate?
The IUPAC name of [2-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-4-(trifluoromethyl)phenyl]methyl piperazine-1-carboxylate (CID 153280171) is [2-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-4-(trifluoromethyl)phenyl]methyl piperazine-1-carboxylate.
What is the SMILES notation for [2-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-4-(trifluoromethyl)phenyl]methyl piperazine-1-carboxylate?
The canonical SMILES for [2-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-4-(trifluoromethyl)phenyl]methyl piperazine-1-carboxylate is CCOC(=O)C(C)(C)Oc1cc(C(F)(F)F)ccc1COC(=O)N1CCNCC1.
What is the InChIKey of [2-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-4-(trifluoromethyl)phenyl]methyl piperazine-1-carboxylate?
The InChIKey is UKEGDLQJGRZWPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F3N2O5/c1-4-27-16(25)18(2,3)29-15-11-14(19(20,21)22)6-5-13(15)12-28-17(26)24-9-7-23-8-10-24/h5-6,11,23H,4,7-10,12H2,1-3H3.
What are the key properties of [2-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-4-(trifluoromethyl)phenyl]methyl piperazine-1-carboxylate?
[2-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-4-(trifluoromethyl)phenyl]methyl piperazine-1-carboxylate has a molecular weight of 418.41 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-4-(trifluoromethyl)phenyl]methyl piperazine-1-carboxylate is sourced from PubChem (CID 153280171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).