2-bromo-2-methylpropanoic acid;prop-2-enyl (2S)-2-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate

C15H23BrF3N3O5 — CID 159001748

IUPAC2-bromo-2-methylpropanoic acid;prop-2-enyl (2S)-2-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate
SMILESC=CCOC(=O)N1CCNC[C@H]1C(=O)NCC(F)(F)F.CC(C)(Br)C(=O)O
InChIInChI=1S/C11H16F3N3O3.C4H7BrO2/c1-2-5-20-10(19)17-4-3-15-6-8(17)9(18)16-7-11(12,13)14;1-4(2,5)3(6)7/h2,8,15H,1,3-7H2,(H,16,18);1-2H3,(H,6,7)/t8-;/m0./s1
InChIKeyJRKMXTNNHUZZLQ-QRPNPIFTSA-N
MW462.26 g/mol
LogP1.51
Rot. Bonds5

About 2-bromo-2-methylpropanoic acid;prop-2-enyl (2S)-2-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate

2-bromo-2-methylpropanoic acid;prop-2-enyl (2S)-2-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate (PubChem CID 159001748) has the molecular formula C15H23BrF3N3O5 and a molecular weight of 462.26 g/mol. Its IUPAC name is 2-bromo-2-methylpropanoic acid;prop-2-enyl (2S)-2-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate.

Molecular Properties

Compound Name2-bromo-2-methylpropanoic acid;prop-2-enyl (2S)-2-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate
PubChem CID159001748
Molecular FormulaC15H23BrF3N3O5
Molecular Weight462.26 g/mol
Exact Mass461.08
IUPAC Name2-bromo-2-methylpropanoic acid;prop-2-enyl (2S)-2-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate
SMILESC=CCOC(=O)N1CCNC[C@H]1C(=O)NCC(F)(F)F.CC(C)(Br)C(=O)O
InChIInChI=1S/C11H16F3N3O3.C4H7BrO2/c1-2-5-20-10(19)17-4-3-15-6-8(17)9(18)16-7-11(12,13)14;1-4(2,5)3(6)7/h2,8,15H,1,3-7H2,(H,16,18);1-2H3,(H,6,7)/t8-;/m0./s1
InChIKeyJRKMXTNNHUZZLQ-QRPNPIFTSA-N
XLogP1.51
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.26
LogP ≤ 51.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-2-methylpropanoic acid;prop-2-enyl (2S)-2-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate?
The IUPAC name of 2-bromo-2-methylpropanoic acid;prop-2-enyl (2S)-2-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate (CID 159001748) is 2-bromo-2-methylpropanoic acid;prop-2-enyl (2S)-2-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate.
What is the SMILES notation for 2-bromo-2-methylpropanoic acid;prop-2-enyl (2S)-2-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate?
The canonical SMILES for 2-bromo-2-methylpropanoic acid;prop-2-enyl (2S)-2-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate is C=CCOC(=O)N1CCNC[C@H]1C(=O)NCC(F)(F)F.CC(C)(Br)C(=O)O.
What is the InChIKey of 2-bromo-2-methylpropanoic acid;prop-2-enyl (2S)-2-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate?
The InChIKey is JRKMXTNNHUZZLQ-QRPNPIFTSA-N. The full InChI is InChI=1S/C11H16F3N3O3.C4H7BrO2/c1-2-5-20-10(19)17-4-3-15-6-8(17)9(18)16-7-11(12,13)14;1-4(2,5)3(6)7/h2,8,15H,1,3-7H2,(H,16,18);1-2H3,(H,6,7)/t8-;/m0./s1.
What are the key properties of 2-bromo-2-methylpropanoic acid;prop-2-enyl (2S)-2-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate?
2-bromo-2-methylpropanoic acid;prop-2-enyl (2S)-2-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate has a molecular weight of 462.26 g/mol, XLogP of 1.51, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-2-methylpropanoic acid;prop-2-enyl (2S)-2-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate is sourced from PubChem (CID 159001748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).