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

C16H22F3N3O3 — CID 59108770

IUPACprop-2-enyl (2S)-4-(2-methylbut-3-yn-2-yl)-2-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate
SMILESC#CC(C)(C)N1CCN(C(=O)OCC=C)[C@H](C(=O)NCC(F)(F)F)C1
InChIInChI=1S/C16H22F3N3O3/c1-5-9-25-14(24)22-8-7-21(15(3,4)6-2)10-12(22)13(23)20-11-16(17,18)19/h2,5,12H,1,7-11H2,3-4H3,(H,20,23)/t12-/m0/s1
InChIKeyYVNVRMXPNLNQBY-LBPRGKRZSA-N
MW361.36 g/mol
LogP1.39
Rot. Bonds5

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

prop-2-enyl (2S)-4-(2-methylbut-3-yn-2-yl)-2-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate (PubChem CID 59108770) has the molecular formula C16H22F3N3O3 and a molecular weight of 361.36 g/mol. Its IUPAC name is prop-2-enyl (2S)-4-(2-methylbut-3-yn-2-yl)-2-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (2S)-4-(2-methylbut-3-yn-2-yl)-2-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate
PubChem CID59108770
Molecular FormulaC16H22F3N3O3
Molecular Weight361.36 g/mol
Exact Mass361.16
IUPAC Nameprop-2-enyl (2S)-4-(2-methylbut-3-yn-2-yl)-2-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate
SMILESC#CC(C)(C)N1CCN(C(=O)OCC=C)[C@H](C(=O)NCC(F)(F)F)C1
InChIInChI=1S/C16H22F3N3O3/c1-5-9-25-14(24)22-8-7-21(15(3,4)6-2)10-12(22)13(23)20-11-16(17,18)19/h2,5,12H,1,7-11H2,3-4H3,(H,20,23)/t12-/m0/s1
InChIKeyYVNVRMXPNLNQBY-LBPRGKRZSA-N
XLogP1.39
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.36
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (2S)-4-(2-methylbut-3-yn-2-yl)-2-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate?
The IUPAC name of prop-2-enyl (2S)-4-(2-methylbut-3-yn-2-yl)-2-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate (CID 59108770) is prop-2-enyl (2S)-4-(2-methylbut-3-yn-2-yl)-2-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate.
What is the SMILES notation for prop-2-enyl (2S)-4-(2-methylbut-3-yn-2-yl)-2-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate?
The canonical SMILES for prop-2-enyl (2S)-4-(2-methylbut-3-yn-2-yl)-2-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate is C#CC(C)(C)N1CCN(C(=O)OCC=C)[C@H](C(=O)NCC(F)(F)F)C1.
What is the InChIKey of prop-2-enyl (2S)-4-(2-methylbut-3-yn-2-yl)-2-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate?
The InChIKey is YVNVRMXPNLNQBY-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H22F3N3O3/c1-5-9-25-14(24)22-8-7-21(15(3,4)6-2)10-12(22)13(23)20-11-16(17,18)19/h2,5,12H,1,7-11H2,3-4H3,(H,20,23)/t12-/m0/s1.
What are the key properties of prop-2-enyl (2S)-4-(2-methylbut-3-yn-2-yl)-2-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate?
prop-2-enyl (2S)-4-(2-methylbut-3-yn-2-yl)-2-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate has a molecular weight of 361.36 g/mol, XLogP of 1.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (2S)-4-(2-methylbut-3-yn-2-yl)-2-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate is sourced from PubChem (CID 59108770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).