(2S)-N-tert-butyl-1-(2,2,2-trifluoroacetyl)piperazine-2-carboxamide;sulfuric acid

C11H20F3N3O6S — CID 86753988

IUPAC(2S)-N-tert-butyl-1-(2,2,2-trifluoroacetyl)piperazine-2-carboxamide;sulfuric acid
SMILESCC(C)(C)NC(=O)[C@@H]1CNCCN1C(=O)C(F)(F)F.O=S(=O)(O)O
InChIInChI=1S/C11H18F3N3O2.H2O4S/c1-10(2,3)16-8(18)7-6-15-4-5-17(7)9(19)11(12,13)14;1-5(2,3)4/h7,15H,4-6H2,1-3H3,(H,16,18);(H2,1,2,3,4)/t7-;/m0./s1
InChIKeyDZIHHKVNBTWABF-FJXQXJEOSA-N
MW379.36 g/mol
LogP-0.39
Rot. Bonds1

About (2S)-N-tert-butyl-1-(2,2,2-trifluoroacetyl)piperazine-2-carboxamide;sulfuric acid

(2S)-N-tert-butyl-1-(2,2,2-trifluoroacetyl)piperazine-2-carboxamide;sulfuric acid (PubChem CID 86753988) has the molecular formula C11H20F3N3O6S and a molecular weight of 379.36 g/mol. Its IUPAC name is (2S)-N-tert-butyl-1-(2,2,2-trifluoroacetyl)piperazine-2-carboxamide;sulfuric acid.

Molecular Properties

Compound Name(2S)-N-tert-butyl-1-(2,2,2-trifluoroacetyl)piperazine-2-carboxamide;sulfuric acid
PubChem CID86753988
Molecular FormulaC11H20F3N3O6S
Molecular Weight379.36 g/mol
Exact Mass379.10
IUPAC Name(2S)-N-tert-butyl-1-(2,2,2-trifluoroacetyl)piperazine-2-carboxamide;sulfuric acid
SMILESCC(C)(C)NC(=O)[C@@H]1CNCCN1C(=O)C(F)(F)F.O=S(=O)(O)O
InChIInChI=1S/C11H18F3N3O2.H2O4S/c1-10(2,3)16-8(18)7-6-15-4-5-17(7)9(19)11(12,13)14;1-5(2,3)4/h7,15H,4-6H2,1-3H3,(H,16,18);(H2,1,2,3,4)/t7-;/m0./s1
InChIKeyDZIHHKVNBTWABF-FJXQXJEOSA-N
XLogP-0.39
TPSA136.04 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.36
LogP ≤ 5-0.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-tert-butyl-1-(2,2,2-trifluoroacetyl)piperazine-2-carboxamide;sulfuric acid?
The IUPAC name of (2S)-N-tert-butyl-1-(2,2,2-trifluoroacetyl)piperazine-2-carboxamide;sulfuric acid (CID 86753988) is (2S)-N-tert-butyl-1-(2,2,2-trifluoroacetyl)piperazine-2-carboxamide;sulfuric acid.
What is the SMILES notation for (2S)-N-tert-butyl-1-(2,2,2-trifluoroacetyl)piperazine-2-carboxamide;sulfuric acid?
The canonical SMILES for (2S)-N-tert-butyl-1-(2,2,2-trifluoroacetyl)piperazine-2-carboxamide;sulfuric acid is CC(C)(C)NC(=O)[C@@H]1CNCCN1C(=O)C(F)(F)F.O=S(=O)(O)O.
What is the InChIKey of (2S)-N-tert-butyl-1-(2,2,2-trifluoroacetyl)piperazine-2-carboxamide;sulfuric acid?
The InChIKey is DZIHHKVNBTWABF-FJXQXJEOSA-N. The full InChI is InChI=1S/C11H18F3N3O2.H2O4S/c1-10(2,3)16-8(18)7-6-15-4-5-17(7)9(19)11(12,13)14;1-5(2,3)4/h7,15H,4-6H2,1-3H3,(H,16,18);(H2,1,2,3,4)/t7-;/m0./s1.
What are the key properties of (2S)-N-tert-butyl-1-(2,2,2-trifluoroacetyl)piperazine-2-carboxamide;sulfuric acid?
(2S)-N-tert-butyl-1-(2,2,2-trifluoroacetyl)piperazine-2-carboxamide;sulfuric acid has a molecular weight of 379.36 g/mol, XLogP of -0.39, 1 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-tert-butyl-1-(2,2,2-trifluoroacetyl)piperazine-2-carboxamide;sulfuric acid is sourced from PubChem (CID 86753988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).