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

C16H17F3N2O4 — CID 23014453

IUPACbenzyl 4-(2,4,4-trifluoro-3-oxobutanoyl)piperazine-1-carboxylate
SMILESO=C(C(F)F)C(F)C(=O)N1CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C16H17F3N2O4/c17-12(13(22)14(18)19)15(23)20-6-8-21(9-7-20)16(24)25-10-11-4-2-1-3-5-11/h1-5,12,14H,6-10H2
InChIKeyFUBSLFVASWASNE-UHFFFAOYSA-N
MW358.32 g/mol
LogP1.64
Rot. Bonds5

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

benzyl 4-(2,4,4-trifluoro-3-oxobutanoyl)piperazine-1-carboxylate (PubChem CID 23014453) has the molecular formula C16H17F3N2O4 and a molecular weight of 358.32 g/mol. Its IUPAC name is benzyl 4-(2,4,4-trifluoro-3-oxobutanoyl)piperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-(2,4,4-trifluoro-3-oxobutanoyl)piperazine-1-carboxylate
PubChem CID23014453
Molecular FormulaC16H17F3N2O4
Molecular Weight358.32 g/mol
Exact Mass358.11
IUPAC Namebenzyl 4-(2,4,4-trifluoro-3-oxobutanoyl)piperazine-1-carboxylate
SMILESO=C(C(F)F)C(F)C(=O)N1CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C16H17F3N2O4/c17-12(13(22)14(18)19)15(23)20-6-8-21(9-7-20)16(24)25-10-11-4-2-1-3-5-11/h1-5,12,14H,6-10H2
InChIKeyFUBSLFVASWASNE-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

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CID 54056276
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CID 158496499
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CID 110352237
benzyl piperidine-1-carboxylate
CID 158057698
benzyl 4-(difluoromethoxy)piperidine-1-carboxylate
CID 67527865
benzyl 4,5-dihydroxyazepane-1-carboxylate
CID 77454626
benzyl 4-(2-aminopropyl)piperazine-1-carboxylate
CID 69162546
benzyl 1,4,7,10-tetrazacyclododecane-1-carboxylate
CID 11154253
dibenzyl 1,7-diaza-4,10-diazoniacyclododecane-1,7-dicarboxylate dichloride
CID 172851166
benzyl 4-(2-amino-2-methylpropanoyl)piperazine-1-carboxylate
CID 23077829
benzyl 4-propanethioylpiperazine-1-carboxylate
CID 123985918
benzyl 4-(2-hydroxyphenyl)piperazine-1-carboxylate
CID 19034142

Frequently Asked Questions

What is the IUPAC name of benzyl 4-(2,4,4-trifluoro-3-oxobutanoyl)piperazine-1-carboxylate?
The IUPAC name of benzyl 4-(2,4,4-trifluoro-3-oxobutanoyl)piperazine-1-carboxylate (CID 23014453) is benzyl 4-(2,4,4-trifluoro-3-oxobutanoyl)piperazine-1-carboxylate.
What is the SMILES notation for benzyl 4-(2,4,4-trifluoro-3-oxobutanoyl)piperazine-1-carboxylate?
The canonical SMILES for benzyl 4-(2,4,4-trifluoro-3-oxobutanoyl)piperazine-1-carboxylate is O=C(C(F)F)C(F)C(=O)N1CCN(C(=O)OCc2ccccc2)CC1.
What is the InChIKey of benzyl 4-(2,4,4-trifluoro-3-oxobutanoyl)piperazine-1-carboxylate?
The InChIKey is FUBSLFVASWASNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N2O4/c17-12(13(22)14(18)19)15(23)20-6-8-21(9-7-20)16(24)25-10-11-4-2-1-3-5-11/h1-5,12,14H,6-10H2.
What are the key properties of benzyl 4-(2,4,4-trifluoro-3-oxobutanoyl)piperazine-1-carboxylate?
benzyl 4-(2,4,4-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-(2,4,4-trifluoro-3-oxobutanoyl)piperazine-1-carboxylate is sourced from PubChem (CID 23014453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).