2-[4-(1,2,2-trifluoroethyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylic acid

C12H18F3N3O3 — CID 175527943

IUPAC2-[4-(1,2,2-trifluoroethyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylic acid
SMILESO=C(C1CCCN1C(=O)O)N1CCN(C(F)C(F)F)CC1
InChIInChI=1S/C12H18F3N3O3/c13-9(14)10(15)16-4-6-17(7-5-16)11(19)8-2-1-3-18(8)12(20)21/h8-10H,1-7H2,(H,20,21)
InChIKeyWAVMYXAUBHILHB-UHFFFAOYSA-N
MW309.29 g/mol
LogP0.83
Rot. Bonds3

About 2-[4-(1,2,2-trifluoroethyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylic acid

2-[4-(1,2,2-trifluoroethyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylic acid (PubChem CID 175527943) has the molecular formula C12H18F3N3O3 and a molecular weight of 309.29 g/mol. Its IUPAC name is 2-[4-(1,2,2-trifluoroethyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name2-[4-(1,2,2-trifluoroethyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylic acid
PubChem CID175527943
Molecular FormulaC12H18F3N3O3
Molecular Weight309.29 g/mol
Exact Mass309.13
IUPAC Name2-[4-(1,2,2-trifluoroethyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylic acid
SMILESO=C(C1CCCN1C(=O)O)N1CCN(C(F)C(F)F)CC1
InChIInChI=1S/C12H18F3N3O3/c13-9(14)10(15)16-4-6-17(7-5-16)11(19)8-2-1-3-18(8)12(20)21/h8-10H,1-7H2,(H,20,21)
InChIKeyWAVMYXAUBHILHB-UHFFFAOYSA-N
XLogP0.83
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.29
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,2,2-trifluoroethyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of 2-[4-(1,2,2-trifluoroethyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylic acid (CID 175527943) is 2-[4-(1,2,2-trifluoroethyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for 2-[4-(1,2,2-trifluoroethyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for 2-[4-(1,2,2-trifluoroethyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylic acid is O=C(C1CCCN1C(=O)O)N1CCN(C(F)C(F)F)CC1.
What is the InChIKey of 2-[4-(1,2,2-trifluoroethyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylic acid?
The InChIKey is WAVMYXAUBHILHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3N3O3/c13-9(14)10(15)16-4-6-17(7-5-16)11(19)8-2-1-3-18(8)12(20)21/h8-10H,1-7H2,(H,20,21).
What are the key properties of 2-[4-(1,2,2-trifluoroethyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylic acid?
2-[4-(1,2,2-trifluoroethyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylic acid has a molecular weight of 309.29 g/mol, XLogP of 0.83, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,2,2-trifluoroethyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 175527943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).