4-[(2-methylpropan-2-yl)oxycarbonyl]-1-(2,2,2-trifluoroethyl)piperazine-2-carboxylic acid

C12H19F3N2O4 — CID 171493405

IUPAC4-[(2-methylpropan-2-yl)oxycarbonyl]-1-(2,2,2-trifluoroethyl)piperazine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCN(CC(F)(F)F)C(C(=O)O)C1
InChIInChI=1S/C12H19F3N2O4/c1-11(2,3)21-10(20)16-4-5-17(7-12(13,14)15)8(6-16)9(18)19/h8H,4-7H2,1-3H3,(H,18,19)
InChIKeyIVGFYANETLIJIO-UHFFFAOYSA-N
MW312.29 g/mol
LogP1.55
Rot. Bonds2

About 4-[(2-methylpropan-2-yl)oxycarbonyl]-1-(2,2,2-trifluoroethyl)piperazine-2-carboxylic acid

4-[(2-methylpropan-2-yl)oxycarbonyl]-1-(2,2,2-trifluoroethyl)piperazine-2-carboxylic acid (PubChem CID 171493405) has the molecular formula C12H19F3N2O4 and a molecular weight of 312.29 g/mol. Its IUPAC name is 4-[(2-methylpropan-2-yl)oxycarbonyl]-1-(2,2,2-trifluoroethyl)piperazine-2-carboxylic acid.

Molecular Properties

Compound Name4-[(2-methylpropan-2-yl)oxycarbonyl]-1-(2,2,2-trifluoroethyl)piperazine-2-carboxylic acid
PubChem CID171493405
Molecular FormulaC12H19F3N2O4
Molecular Weight312.29 g/mol
Exact Mass312.13
IUPAC Name4-[(2-methylpropan-2-yl)oxycarbonyl]-1-(2,2,2-trifluoroethyl)piperazine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCN(CC(F)(F)F)C(C(=O)O)C1
InChIInChI=1S/C12H19F3N2O4/c1-11(2,3)21-10(20)16-4-5-17(7-12(13,14)15)8(6-16)9(18)19/h8H,4-7H2,1-3H3,(H,18,19)
InChIKeyIVGFYANETLIJIO-UHFFFAOYSA-N
XLogP1.55
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.29
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-1-(tert-Butoxycarbonyl)piperazine-2-carboxylic acid
CID 24820285
(S)-4-N-Boc-piperazine-2-carboxylic acid
CID 1501850
2-(4-(tert-Butoxycarbonyl)piperazin-1-yl)propanoic acid
CID 2735645
4-[(Tert-butoxy)carbonyl]piperazine-2-carboxylic acid
CID 5175855
1,4-Di-Boc-piperazine-2-carboxylic acid
CID 11255979
1-Boc-piperazine-2-carboxylic acid
CID 22507584
(2R)-1,4-bis((tert-butoxy)carbonyl)piperazine-2-carboxylic acid
CID 26339502
(2S)-1-[(tert-butoxy)carbonyl]piperazine-2-carboxylic acid
CID 40419053
2-{4-[(Tert-butoxy)carbonyl]piperazin-1-yl}-2-methylpropanoic acid
CID 54593523
4-((Tert-butoxy)carbonyl)-1-methylpiperazine-2-carboxylic acid
CID 60081042
(2S)-1-((tert-butoxy)carbonyl)-4-methylpiperazine-2-carboxylic acid
CID 69844519
1-((Tert-butoxy)carbonyl)-5-oxopiperazine-2-carboxylic acid
CID 71607253

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methylpropan-2-yl)oxycarbonyl]-1-(2,2,2-trifluoroethyl)piperazine-2-carboxylic acid?
The IUPAC name of 4-[(2-methylpropan-2-yl)oxycarbonyl]-1-(2,2,2-trifluoroethyl)piperazine-2-carboxylic acid (CID 171493405) is 4-[(2-methylpropan-2-yl)oxycarbonyl]-1-(2,2,2-trifluoroethyl)piperazine-2-carboxylic acid.
What is the SMILES notation for 4-[(2-methylpropan-2-yl)oxycarbonyl]-1-(2,2,2-trifluoroethyl)piperazine-2-carboxylic acid?
The canonical SMILES for 4-[(2-methylpropan-2-yl)oxycarbonyl]-1-(2,2,2-trifluoroethyl)piperazine-2-carboxylic acid is CC(C)(C)OC(=O)N1CCN(CC(F)(F)F)C(C(=O)O)C1.
What is the InChIKey of 4-[(2-methylpropan-2-yl)oxycarbonyl]-1-(2,2,2-trifluoroethyl)piperazine-2-carboxylic acid?
The InChIKey is IVGFYANETLIJIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N2O4/c1-11(2,3)21-10(20)16-4-5-17(7-12(13,14)15)8(6-16)9(18)19/h8H,4-7H2,1-3H3,(H,18,19).
What are the key properties of 4-[(2-methylpropan-2-yl)oxycarbonyl]-1-(2,2,2-trifluoroethyl)piperazine-2-carboxylic acid?
4-[(2-methylpropan-2-yl)oxycarbonyl]-1-(2,2,2-trifluoroethyl)piperazine-2-carboxylic acid has a molecular weight of 312.29 g/mol, XLogP of 1.55, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methylpropan-2-yl)oxycarbonyl]-1-(2,2,2-trifluoroethyl)piperazine-2-carboxylic acid is sourced from PubChem (CID 171493405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).