tert-butyl (2R,5S)-5-ethyl-2-methyl-4-[2-oxo-2-(2,2,2-trifluoroethoxy)acetyl]piperazine-1-carboxylate

C16H25F3N2O5 — CID 169115849

IUPACtert-butyl (2R,5S)-5-ethyl-2-methyl-4-[2-oxo-2-(2,2,2-trifluoroethoxy)acetyl]piperazine-1-carboxylate
SMILESCC[C@H]1CN(C(=O)OC(C)(C)C)[C@H](C)CN1C(=O)C(=O)OCC(F)(F)F
InChIInChI=1S/C16H25F3N2O5/c1-6-11-8-20(14(24)26-15(3,4)5)10(2)7-21(11)12(22)13(23)25-9-16(17,18)19/h10-11H,6-9H2,1-5H3/t10-,11+/m1/s1
InChIKeyBQBUCWBJQWIVAS-MNOVXSKESA-N
MW382.38 g/mol
LogP2.34
Rot. Bonds2

About tert-butyl (2R,5S)-5-ethyl-2-methyl-4-[2-oxo-2-(2,2,2-trifluoroethoxy)acetyl]piperazine-1-carboxylate

tert-butyl (2R,5S)-5-ethyl-2-methyl-4-[2-oxo-2-(2,2,2-trifluoroethoxy)acetyl]piperazine-1-carboxylate (PubChem CID 169115849) has the molecular formula C16H25F3N2O5 and a molecular weight of 382.38 g/mol. Its IUPAC name is tert-butyl (2R,5S)-5-ethyl-2-methyl-4-[2-oxo-2-(2,2,2-trifluoroethoxy)acetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,5S)-5-ethyl-2-methyl-4-[2-oxo-2-(2,2,2-trifluoroethoxy)acetyl]piperazine-1-carboxylate
PubChem CID169115849
Molecular FormulaC16H25F3N2O5
Molecular Weight382.38 g/mol
Exact Mass382.17
IUPAC Nametert-butyl (2R,5S)-5-ethyl-2-methyl-4-[2-oxo-2-(2,2,2-trifluoroethoxy)acetyl]piperazine-1-carboxylate
SMILESCC[C@H]1CN(C(=O)OC(C)(C)C)[C@H](C)CN1C(=O)C(=O)OCC(F)(F)F
InChIInChI=1S/C16H25F3N2O5/c1-6-11-8-20(14(24)26-15(3,4)5)10(2)7-21(11)12(22)13(23)25-9-16(17,18)19/h10-11H,6-9H2,1-5H3/t10-,11+/m1/s1
InChIKeyBQBUCWBJQWIVAS-MNOVXSKESA-N
XLogP2.34
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.38
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

Tert-butyl 2-[[4-(2-ethoxy-2-oxoethyl)piperazin-1-yl]methyl]-4,4-difluoropyrrolidine-1-carboxylate
CID 69333223
tert-butyl (3S)-3-[(2-ethoxy-2-oxoethyl)-(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate
CID 152631521
tert-butyl (3R)-4-(2-methoxy-2-oxoethyl)-3-(trifluoromethyl)piperazine-1-carboxylate
CID 162510235
2,2,2-trifluoroethyl 2-[(2S,5R)-4-[3-(dimethylamino)-2,2-dimethylpropanoyl]-2,5-dimethylpiperazin-1-yl]-2-oxoacetate
CID 170058267
2,2,2-Trifluoroethyl 2-[4-(2,2-dimethylpropanoyl)-3-methylpiperazin-1-yl]-2-oxoacetate
CID 170058600
tert-butyl (3R)-4-(2-ethoxy-2-oxoethyl)-3-(trifluoromethyl)piperazine-1-carboxylate
CID 170321288
Tert-butyl 4-(2-ethoxy-2-oxoethyl)-3-(trifluoromethyl)piperazine-1-carboxylate
CID 170321290
tert-butyl (3S)-4-(2-ethoxy-2-oxoethyl)-3-(trifluoromethyl)piperazine-1-carboxylate
CID 170322146
1-O-tert-butyl 3-O-methyl 4-(2,2,2-trifluoroacetyl)piperazine-1,3-dicarboxylate
CID 171493307
Tert-butyl 4-(2-methoxy-2-oxoethyl)-3-(trifluoromethyl)piperazine-1-carboxylate
CID 175531987
Tert-butyl 3-(difluoromethyl)-4-(2-ethoxy-2-oxoethyl)piperazine-1-carboxylate
CID 176256143
Tert-butyl 2,5-dimethyl-4-[2-(2,2,2-trifluoroethoxy)propanoyl]piperazine-1-carboxylate
CID 75441383

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,5S)-5-ethyl-2-methyl-4-[2-oxo-2-(2,2,2-trifluoroethoxy)acetyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl (2R,5S)-5-ethyl-2-methyl-4-[2-oxo-2-(2,2,2-trifluoroethoxy)acetyl]piperazine-1-carboxylate (CID 169115849) is tert-butyl (2R,5S)-5-ethyl-2-methyl-4-[2-oxo-2-(2,2,2-trifluoroethoxy)acetyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,5S)-5-ethyl-2-methyl-4-[2-oxo-2-(2,2,2-trifluoroethoxy)acetyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,5S)-5-ethyl-2-methyl-4-[2-oxo-2-(2,2,2-trifluoroethoxy)acetyl]piperazine-1-carboxylate is CC[C@H]1CN(C(=O)OC(C)(C)C)[C@H](C)CN1C(=O)C(=O)OCC(F)(F)F.
What is the InChIKey of tert-butyl (2R,5S)-5-ethyl-2-methyl-4-[2-oxo-2-(2,2,2-trifluoroethoxy)acetyl]piperazine-1-carboxylate?
The InChIKey is BQBUCWBJQWIVAS-MNOVXSKESA-N. The full InChI is InChI=1S/C16H25F3N2O5/c1-6-11-8-20(14(24)26-15(3,4)5)10(2)7-21(11)12(22)13(23)25-9-16(17,18)19/h10-11H,6-9H2,1-5H3/t10-,11+/m1/s1.
What are the key properties of tert-butyl (2R,5S)-5-ethyl-2-methyl-4-[2-oxo-2-(2,2,2-trifluoroethoxy)acetyl]piperazine-1-carboxylate?
tert-butyl (2R,5S)-5-ethyl-2-methyl-4-[2-oxo-2-(2,2,2-trifluoroethoxy)acetyl]piperazine-1-carboxylate has a molecular weight of 382.38 g/mol, XLogP of 2.34, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,5S)-5-ethyl-2-methyl-4-[2-oxo-2-(2,2,2-trifluoroethoxy)acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 169115849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).