benzyl 4-(2,2,4-trifluoro-3-oxobutanoyl)piperazine-1-carboxylate

C16H17F3N2O4 — CID 87446866

IUPACbenzyl 4-(2,2,4-trifluoro-3-oxobutanoyl)piperazine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCN(C(=O)C(F)(F)C(=O)CF)CC1
InChIInChI=1S/C16H17F3N2O4/c17-10-13(22)16(18,19)14(23)20-6-8-21(9-7-20)15(24)25-11-12-4-2-1-3-5-12/h1-5H,6-11H2
InChIKeyLDZCAESFQCAOAZ-UHFFFAOYSA-N
MW358.32 g/mol
LogP1.64
Rot. Bonds5

About benzyl 4-(2,2,4-trifluoro-3-oxobutanoyl)piperazine-1-carboxylate

benzyl 4-(2,2,4-trifluoro-3-oxobutanoyl)piperazine-1-carboxylate (PubChem CID 87446866) has the molecular formula C16H17F3N2O4 and a molecular weight of 358.32 g/mol. Its IUPAC name is benzyl 4-(2,2,4-trifluoro-3-oxobutanoyl)piperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-(2,2,4-trifluoro-3-oxobutanoyl)piperazine-1-carboxylate
PubChem CID87446866
Molecular FormulaC16H17F3N2O4
Molecular Weight358.32 g/mol
Exact Mass358.11
IUPAC Namebenzyl 4-(2,2,4-trifluoro-3-oxobutanoyl)piperazine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCN(C(=O)C(F)(F)C(=O)CF)CC1
InChIInChI=1S/C16H17F3N2O4/c17-10-13(22)16(18,19)14(23)20-6-8-21(9-7-20)15(24)25-11-12-4-2-1-3-5-12/h1-5H,6-11H2
InChIKeyLDZCAESFQCAOAZ-UHFFFAOYSA-N
XLogP1.64
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.32
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl aziridine-1-carboxylate;silane
CID 158496499
benzyl 4-(2-amino-2-methylpropanoyl)piperazine-1-carboxylate
CID 23077829
benzyl 2,2,4-trifluoro-3-oxobutanoate
CID 87975459
benzyl piperidine-1-carboxylate
CID 158057698
benzyl 4-[2-(trifluoromethyl)benzoyl]piperazine-1-carboxylate
CID 108569496
benzyl 4-(2,2,2-trifluoroacetyl)piperidine-1-carboxylate
CID 69063371
benzyl 4-(1-amino-2-methyl-1-oxopropan-2-yl)piperazine-1-carboxylate
CID 122428094
benzyl 4-(2,2-dimethylpropyl)piperazine-1-carboxylate
CID 110290734
benzyl 4,5-dihydroxyazepane-1-carboxylate
CID 77454626
benzyl (3R,4S)-3-hydroxy-4-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 178195250
benzyl 1,4,7,10-tetrazacyclododecane-1-carboxylate
CID 11154253

Frequently Asked Questions

What is the IUPAC name of benzyl 4-(2,2,4-trifluoro-3-oxobutanoyl)piperazine-1-carboxylate?
The IUPAC name of benzyl 4-(2,2,4-trifluoro-3-oxobutanoyl)piperazine-1-carboxylate (CID 87446866) is benzyl 4-(2,2,4-trifluoro-3-oxobutanoyl)piperazine-1-carboxylate.
What is the SMILES notation for benzyl 4-(2,2,4-trifluoro-3-oxobutanoyl)piperazine-1-carboxylate?
The canonical SMILES for benzyl 4-(2,2,4-trifluoro-3-oxobutanoyl)piperazine-1-carboxylate is O=C(OCc1ccccc1)N1CCN(C(=O)C(F)(F)C(=O)CF)CC1.
What is the InChIKey of benzyl 4-(2,2,4-trifluoro-3-oxobutanoyl)piperazine-1-carboxylate?
The InChIKey is LDZCAESFQCAOAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N2O4/c17-10-13(22)16(18,19)14(23)20-6-8-21(9-7-20)15(24)25-11-12-4-2-1-3-5-12/h1-5H,6-11H2.
What are the key properties of benzyl 4-(2,2,4-trifluoro-3-oxobutanoyl)piperazine-1-carboxylate?
benzyl 4-(2,2,4-trifluoro-3-oxobutanoyl)piperazine-1-carboxylate has a molecular weight of 358.32 g/mol, XLogP of 1.64, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(2,2,4-trifluoro-3-oxobutanoyl)piperazine-1-carboxylate is sourced from PubChem (CID 87446866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).