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

C14H23F3N2O4 — CID 170321290

IUPACtert-butyl 4-(2-ethoxy-2-oxoethyl)-3-(trifluoromethyl)piperazine-1-carboxylate
SMILESCCOC(=O)CN1CCN(C(=O)OC(C)(C)C)CC1C(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
InChIKeyBSRTXSOPXFKWCE-UHFFFAOYSA-N
MW340.34 g/mol
LogP2.03
Rot. Bonds3

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

tert-butyl 4-(2-ethoxy-2-oxoethyl)-3-(trifluoromethyl)piperazine-1-carboxylate (PubChem CID 170321290) has the molecular formula C14H23F3N2O4 and a molecular weight of 340.34 g/mol. Its IUPAC name is tert-butyl 4-(2-ethoxy-2-oxoethyl)-3-(trifluoromethyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(2-ethoxy-2-oxoethyl)-3-(trifluoromethyl)piperazine-1-carboxylate
PubChem CID170321290
Molecular FormulaC14H23F3N2O4
Molecular Weight340.34 g/mol
Exact Mass340.16
IUPAC Nametert-butyl 4-(2-ethoxy-2-oxoethyl)-3-(trifluoromethyl)piperazine-1-carboxylate
SMILESCCOC(=O)CN1CCN(C(=O)OC(C)(C)C)CC1C(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
InChIKeyBSRTXSOPXFKWCE-UHFFFAOYSA-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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Related Compounds

tert-Butyl 4-(2-ethoxy-2-oxoethyl)piperazine-1-carboxylate
CID 22321826
Tert-butyl 2-[[4-(2-ethoxy-2-oxoethyl)piperazin-1-yl]methyl]-4,4-difluoropyrrolidine-1-carboxylate
CID 69333223
(2R,5R)-4-Carboxymethyl-5-fluoromethyl-2-methyl-piperazine-1-carboxylic acid tert-butyl ester
CID 70980487
2-[(2R,5R)-2-(difluoromethyl)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid
CID 70981254
2-[2-(Fluoromethyl)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid
CID 77962099
2-[2-(Difluoromethyl)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid
CID 77962230
tert-butyl N-[4-(1,3-difluoropropan-2-yl)morpholin-2-yl]-N-methylcarbamate
CID 91488981
1,1-Difluoroethyl 3-(ethoxymethyl)-4-methylpiperazine-1-carboxylate
CID 118500410
Tert-butyl 3-(difluoromethoxymethyl)morpholine-4-carboxylate
CID 122487542
tert-butyl (3R)-3-(difluoromethoxymethyl)morpholine-4-carboxylate
CID 122487543
tert-butyl (3R)-3-methyl-5-oxo-4-[(2R)-1,1,1-trifluoropropan-2-yl]piperazine-1-carboxylate
CID 130451816
tert-butyl (3R)-3-methyl-5-oxo-4-(2,2,2-trifluoroethyl)piperazine-1-carboxylate
CID 130451818

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2-ethoxy-2-oxoethyl)-3-(trifluoromethyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(2-ethoxy-2-oxoethyl)-3-(trifluoromethyl)piperazine-1-carboxylate (CID 170321290) is tert-butyl 4-(2-ethoxy-2-oxoethyl)-3-(trifluoromethyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(2-ethoxy-2-oxoethyl)-3-(trifluoromethyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(2-ethoxy-2-oxoethyl)-3-(trifluoromethyl)piperazine-1-carboxylate is CCOC(=O)CN1CCN(C(=O)OC(C)(C)C)CC1C(F)(F)F.
What is the InChIKey of tert-butyl 4-(2-ethoxy-2-oxoethyl)-3-(trifluoromethyl)piperazine-1-carboxylate?
The InChIKey is BSRTXSOPXFKWCE-UHFFFAOYSA-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.
What are the key properties of tert-butyl 4-(2-ethoxy-2-oxoethyl)-3-(trifluoromethyl)piperazine-1-carboxylate?
tert-butyl 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 4-(2-ethoxy-2-oxoethyl)-3-(trifluoromethyl)piperazine-1-carboxylate is sourced from PubChem (CID 170321290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).