(2,2,2-trifluoroacetyl) (2S)-2-[ethyl(methyl)carbamoyl]piperazine-1-carboxylate

C11H16F3N3O4 — CID 146484500

IUPAC(2,2,2-trifluoroacetyl) (2S)-2-[ethyl(methyl)carbamoyl]piperazine-1-carboxylate
SMILESCCN(C)C(=O)[C@@H]1CNCCN1C(=O)OC(=O)C(F)(F)F
InChIInChI=1S/C11H16F3N3O4/c1-3-16(2)8(18)7-6-15-4-5-17(7)10(20)21-9(19)11(12,13)14/h7,15H,3-6H2,1-2H3/t7-/m0/s1
InChIKeyJPUUFFMUCJIZQZ-ZETCQYMHSA-N
MW311.26 g/mol
LogP-0.04
Rot. Bonds2

About (2,2,2-trifluoroacetyl) (2S)-2-[ethyl(methyl)carbamoyl]piperazine-1-carboxylate

(2,2,2-trifluoroacetyl) (2S)-2-[ethyl(methyl)carbamoyl]piperazine-1-carboxylate (PubChem CID 146484500) has the molecular formula C11H16F3N3O4 and a molecular weight of 311.26 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) (2S)-2-[ethyl(methyl)carbamoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name(2,2,2-trifluoroacetyl) (2S)-2-[ethyl(methyl)carbamoyl]piperazine-1-carboxylate
PubChem CID146484500
Molecular FormulaC11H16F3N3O4
Molecular Weight311.26 g/mol
Exact Mass311.11
IUPAC Name(2,2,2-trifluoroacetyl) (2S)-2-[ethyl(methyl)carbamoyl]piperazine-1-carboxylate
SMILESCCN(C)C(=O)[C@@H]1CNCCN1C(=O)OC(=O)C(F)(F)F
InChIInChI=1S/C11H16F3N3O4/c1-3-16(2)8(18)7-6-15-4-5-17(7)10(20)21-9(19)11(12,13)14/h7,15H,3-6H2,1-2H3/t7-/m0/s1
InChIKeyJPUUFFMUCJIZQZ-ZETCQYMHSA-N
XLogP-0.04
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.26
LogP ≤ 5-0.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (2,2,2-trifluoroacetyl) (2S)-2-[ethyl(methyl)carbamoyl]piperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) (2S)-2-[ethyl(methyl)carbamoyl]piperazine-1-carboxylate?
The IUPAC name of (2,2,2-trifluoroacetyl) (2S)-2-[ethyl(methyl)carbamoyl]piperazine-1-carboxylate (CID 146484500) is (2,2,2-trifluoroacetyl) (2S)-2-[ethyl(methyl)carbamoyl]piperazine-1-carboxylate.
What is the SMILES notation for (2,2,2-trifluoroacetyl) (2S)-2-[ethyl(methyl)carbamoyl]piperazine-1-carboxylate?
The canonical SMILES for (2,2,2-trifluoroacetyl) (2S)-2-[ethyl(methyl)carbamoyl]piperazine-1-carboxylate is CCN(C)C(=O)[C@@H]1CNCCN1C(=O)OC(=O)C(F)(F)F.
What is the InChIKey of (2,2,2-trifluoroacetyl) (2S)-2-[ethyl(methyl)carbamoyl]piperazine-1-carboxylate?
The InChIKey is JPUUFFMUCJIZQZ-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H16F3N3O4/c1-3-16(2)8(18)7-6-15-4-5-17(7)10(20)21-9(19)11(12,13)14/h7,15H,3-6H2,1-2H3/t7-/m0/s1.
What are the key properties of (2,2,2-trifluoroacetyl) (2S)-2-[ethyl(methyl)carbamoyl]piperazine-1-carboxylate?
(2,2,2-trifluoroacetyl) (2S)-2-[ethyl(methyl)carbamoyl]piperazine-1-carboxylate has a molecular weight of 311.26 g/mol, XLogP of -0.04, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,2-trifluoroacetyl) (2S)-2-[ethyl(methyl)carbamoyl]piperazine-1-carboxylate is sourced from PubChem (CID 146484500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).