(3R)-2-tert-butyl-3-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylic acid

C12H20F3N3O3 — CID 67464232

IUPAC(3R)-2-tert-butyl-3-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylic acid
SMILESCC(C)(C)C1[C@H](C(=O)NCC(F)(F)F)NCCN1C(=O)O
InChIInChI=1S/C12H20F3N3O3/c1-11(2,3)8-7(9(19)17-6-12(13,14)15)16-4-5-18(8)10(20)21/h7-8,16H,4-6H2,1-3H3,(H,17,19)(H,20,21)/t7-,8?/m1/s1
InChIKeyLGPJDSLTXRAEMH-GVHYBUMESA-N
MW311.30 g/mol
LogP1.03
Rot. Bonds2

About (3R)-2-tert-butyl-3-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylic acid

(3R)-2-tert-butyl-3-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylic acid (PubChem CID 67464232) has the molecular formula C12H20F3N3O3 and a molecular weight of 311.30 g/mol. Its IUPAC name is (3R)-2-tert-butyl-3-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylic acid.

Molecular Properties

Compound Name(3R)-2-tert-butyl-3-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylic acid
PubChem CID67464232
Molecular FormulaC12H20F3N3O3
Molecular Weight311.30 g/mol
Exact Mass311.15
IUPAC Name(3R)-2-tert-butyl-3-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylic acid
SMILESCC(C)(C)C1[C@H](C(=O)NCC(F)(F)F)NCCN1C(=O)O
InChIInChI=1S/C12H20F3N3O3/c1-11(2,3)8-7(9(19)17-6-12(13,14)15)16-4-5-18(8)10(20)21/h7-8,16H,4-6H2,1-3H3,(H,17,19)(H,20,21)/t7-,8?/m1/s1
InChIKeyLGPJDSLTXRAEMH-GVHYBUMESA-N
XLogP1.03
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.30
LogP ≤ 51.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R)-2-tert-butyl-3-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylic acid?
The IUPAC name of (3R)-2-tert-butyl-3-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylic acid (CID 67464232) is (3R)-2-tert-butyl-3-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylic acid.
What is the SMILES notation for (3R)-2-tert-butyl-3-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylic acid?
The canonical SMILES for (3R)-2-tert-butyl-3-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylic acid is CC(C)(C)C1[C@H](C(=O)NCC(F)(F)F)NCCN1C(=O)O.
What is the InChIKey of (3R)-2-tert-butyl-3-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylic acid?
The InChIKey is LGPJDSLTXRAEMH-GVHYBUMESA-N. The full InChI is InChI=1S/C12H20F3N3O3/c1-11(2,3)8-7(9(19)17-6-12(13,14)15)16-4-5-18(8)10(20)21/h7-8,16H,4-6H2,1-3H3,(H,17,19)(H,20,21)/t7-,8?/m1/s1.
What are the key properties of (3R)-2-tert-butyl-3-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylic acid?
(3R)-2-tert-butyl-3-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylic acid has a molecular weight of 311.30 g/mol, XLogP of 1.03, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-tert-butyl-3-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylic acid is sourced from PubChem (CID 67464232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).