benzyl (2S)-4-(2-methylbut-3-yn-2-yl)-2-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate

C20H24F3N3O3 — CID 59108639

IUPACbenzyl (2S)-4-(2-methylbut-3-yn-2-yl)-2-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate
SMILESC#CC(C)(C)N1CCN(C(=O)OCc2ccccc2)[C@H](C(=O)NCC(F)(F)F)C1
InChIInChI=1S/C20H24F3N3O3/c1-4-19(2,3)25-10-11-26(16(12-25)17(27)24-14-20(21,22)23)18(28)29-13-15-8-6-5-7-9-15/h1,5-9,16H,10-14H2,2-3H3,(H,24,27)/t16-/m0/s1
InChIKeyRQZYWLOYRMMFFI-INIZCTEOSA-N
MW411.42 g/mol
LogP2.40
Rot. Bonds5

About benzyl (2S)-4-(2-methylbut-3-yn-2-yl)-2-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate

benzyl (2S)-4-(2-methylbut-3-yn-2-yl)-2-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate (PubChem CID 59108639) has the molecular formula C20H24F3N3O3 and a molecular weight of 411.42 g/mol. Its IUPAC name is benzyl (2S)-4-(2-methylbut-3-yn-2-yl)-2-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-4-(2-methylbut-3-yn-2-yl)-2-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate
PubChem CID59108639
Molecular FormulaC20H24F3N3O3
Molecular Weight411.42 g/mol
Exact Mass411.18
IUPAC Namebenzyl (2S)-4-(2-methylbut-3-yn-2-yl)-2-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate
SMILESC#CC(C)(C)N1CCN(C(=O)OCc2ccccc2)[C@H](C(=O)NCC(F)(F)F)C1
InChIInChI=1S/C20H24F3N3O3/c1-4-19(2,3)25-10-11-26(16(12-25)17(27)24-14-20(21,22)23)18(28)29-13-15-8-6-5-7-9-15/h1,5-9,16H,10-14H2,2-3H3,(H,24,27)/t16-/m0/s1
InChIKeyRQZYWLOYRMMFFI-INIZCTEOSA-N
XLogP2.40
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.42
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-O-benzyl 4-O-tert-butyl 2-(propan-2-ylcarbamoyl)piperazine-1,4-dicarboxylate
CID 21059984
benzyl (2S)-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate
CID 13118734
benzyl (2S)-2-(aminomethylcarbamoyl)pyrrolidine-1-carboxylate
CID 90822117
(E)-3-amino-2-phenylmethoxy-N-(2,2,2-trifluoroethyl)prop-2-enamide;ethane
CID 178136584
benzyl (2R)-2-ethynylazetidine-1-carboxylate
CID 157287353
1-O-benzyl 2-O-tert-butyl piperidine-1,2-dicarboxylate
CID 3340153
benzyl (2R)-2-acetylpiperidine-1-carboxylate
CID 89477385
benzyl (2S)-2-(4-phenylbutylcarbamoyl)piperidine-1-carboxylate
CID 59893762
benzyl (2S)-2-ethynylpyrrolidine-1-carboxylate
CID 101484973
benzyl (2S,3S)-3-hydroxy-2-methyl-3-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 59273049
1-O-benzyl 4-O-tert-butyl 2-[(4-cyano-3-fluorophenyl)carbamoyl]piperazine-1,4-dicarboxylate
CID 130221668
benzyl 2-(trifluoromethyl)azepane-1-carboxylate
CID 72545628

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-4-(2-methylbut-3-yn-2-yl)-2-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate?
The IUPAC name of benzyl (2S)-4-(2-methylbut-3-yn-2-yl)-2-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate (CID 59108639) is benzyl (2S)-4-(2-methylbut-3-yn-2-yl)-2-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate.
What is the SMILES notation for benzyl (2S)-4-(2-methylbut-3-yn-2-yl)-2-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate?
The canonical SMILES for benzyl (2S)-4-(2-methylbut-3-yn-2-yl)-2-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate is C#CC(C)(C)N1CCN(C(=O)OCc2ccccc2)[C@H](C(=O)NCC(F)(F)F)C1.
What is the InChIKey of benzyl (2S)-4-(2-methylbut-3-yn-2-yl)-2-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate?
The InChIKey is RQZYWLOYRMMFFI-INIZCTEOSA-N. The full InChI is InChI=1S/C20H24F3N3O3/c1-4-19(2,3)25-10-11-26(16(12-25)17(27)24-14-20(21,22)23)18(28)29-13-15-8-6-5-7-9-15/h1,5-9,16H,10-14H2,2-3H3,(H,24,27)/t16-/m0/s1.
What are the key properties of benzyl (2S)-4-(2-methylbut-3-yn-2-yl)-2-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate?
benzyl (2S)-4-(2-methylbut-3-yn-2-yl)-2-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate has a molecular weight of 411.42 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-4-(2-methylbut-3-yn-2-yl)-2-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate is sourced from PubChem (CID 59108639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).