tert-butyl 3-ethyl-4-(2,2,2-trifluoroacetyl)piperazine-1-carboxylate

C13H21F3N2O3 — CID 154652517

IUPACtert-butyl 3-ethyl-4-(2,2,2-trifluoroacetyl)piperazine-1-carboxylate
SMILESCCC1CN(C(=O)OC(C)(C)C)CCN1C(=O)C(F)(F)F
InChIInChI=1S/C13H21F3N2O3/c1-5-9-8-17(11(20)21-12(2,3)4)6-7-18(9)10(19)13(14,15)16/h9H,5-8H2,1-4H3
InChIKeyLYIIPUUBJWJPGW-UHFFFAOYSA-N
MW310.32 g/mol
LogP2.41
Rot. Bonds1

About tert-butyl 3-ethyl-4-(2,2,2-trifluoroacetyl)piperazine-1-carboxylate

tert-butyl 3-ethyl-4-(2,2,2-trifluoroacetyl)piperazine-1-carboxylate (PubChem CID 154652517) has the molecular formula C13H21F3N2O3 and a molecular weight of 310.32 g/mol. Its IUPAC name is tert-butyl 3-ethyl-4-(2,2,2-trifluoroacetyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-ethyl-4-(2,2,2-trifluoroacetyl)piperazine-1-carboxylate
PubChem CID154652517
Molecular FormulaC13H21F3N2O3
Molecular Weight310.32 g/mol
Exact Mass310.15
IUPAC Nametert-butyl 3-ethyl-4-(2,2,2-trifluoroacetyl)piperazine-1-carboxylate
SMILESCCC1CN(C(=O)OC(C)(C)C)CCN1C(=O)C(F)(F)F
InChIInChI=1S/C13H21F3N2O3/c1-5-9-8-17(11(20)21-12(2,3)4)6-7-18(9)10(19)13(14,15)16/h9H,5-8H2,1-4H3
InChIKeyLYIIPUUBJWJPGW-UHFFFAOYSA-N
XLogP2.41
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.32
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (3S)-3-(hydroxymethyl)-4-(2,2,2-trifluoroacetyl)piperazine-1-carboxylate
CID 86706996
tert-butyl (3S)-4-carbonochloridoyl-3-ethylpiperazine-1-carboxylate
CID 87713865
1-O-tert-butyl 3-O-methyl 4-(2,2,2-trifluoroacetyl)piperazine-1,3-dicarboxylate
CID 171493307
tert-butyl 2-ethylaziridine-1-carboxylate
CID 73192323
tert-butyl 3-ethyl-4-propan-2-ylpiperazine-1-carboxylate
CID 170288316
tert-butyl (3R)-3-ethyl-4-methylsulfonylpiperazine-1-carboxylate
CID 174602342
ditert-butyl (2S)-2-(2-hydroxyethyl)piperazine-1,4-dicarboxylate
CID 69212205
2-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carboxylic acid
CID 67221138
tert-butyl 4-acetyl-3-butylpiperazine-1-carboxylate
CID 171557754
ditert-butyl 2-(2-methoxy-2-oxoethyl)piperazine-1,4-dicarboxylate
CID 4055116
tert-butyl (3aS,6aR)-2-(2,2,2-trifluoroacetyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 167383689
4-O-tert-butyl 1-O-[(2-fluoro-5-iodophenyl)methyl] (2R)-2-ethylpiperazine-1,4-dicarboxylate
CID 69144021

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-ethyl-4-(2,2,2-trifluoroacetyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 3-ethyl-4-(2,2,2-trifluoroacetyl)piperazine-1-carboxylate (CID 154652517) is tert-butyl 3-ethyl-4-(2,2,2-trifluoroacetyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-ethyl-4-(2,2,2-trifluoroacetyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 3-ethyl-4-(2,2,2-trifluoroacetyl)piperazine-1-carboxylate is CCC1CN(C(=O)OC(C)(C)C)CCN1C(=O)C(F)(F)F.
What is the InChIKey of tert-butyl 3-ethyl-4-(2,2,2-trifluoroacetyl)piperazine-1-carboxylate?
The InChIKey is LYIIPUUBJWJPGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3N2O3/c1-5-9-8-17(11(20)21-12(2,3)4)6-7-18(9)10(19)13(14,15)16/h9H,5-8H2,1-4H3.
What are the key properties of tert-butyl 3-ethyl-4-(2,2,2-trifluoroacetyl)piperazine-1-carboxylate?
tert-butyl 3-ethyl-4-(2,2,2-trifluoroacetyl)piperazine-1-carboxylate has a molecular weight of 310.32 g/mol, XLogP of 2.41, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-ethyl-4-(2,2,2-trifluoroacetyl)piperazine-1-carboxylate is sourced from PubChem (CID 154652517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).