2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid

C13H18F6N2O4 — CID 141489712

IUPAC2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCNCC1(C(=O)O)C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H18F6N2O4/c1-10(2,3)25-9(24)21-5-4-20-6-11(21,8(22)23)7(12(14,15)16)13(17,18)19/h7,20H,4-6H2,1-3H3,(H,22,23)
InChIKeyWEUVGYRDWWHEDQ-UHFFFAOYSA-N
MW380.29 g/mol
LogP2.39
Rot. Bonds2

About 2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid

2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid (PubChem CID 141489712) has the molecular formula C13H18F6N2O4 and a molecular weight of 380.29 g/mol. Its IUPAC name is 2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid.

Molecular Properties

Compound Name2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
PubChem CID141489712
Molecular FormulaC13H18F6N2O4
Molecular Weight380.29 g/mol
Exact Mass380.12
IUPAC Name2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCNCC1(C(=O)O)C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H18F6N2O4/c1-10(2,3)25-9(24)21-5-4-20-6-11(21,8(22)23)7(12(14,15)16)13(17,18)19/h7,20H,4-6H2,1-3H3,(H,22,23)
InChIKeyWEUVGYRDWWHEDQ-UHFFFAOYSA-N
XLogP2.39
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.29
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid?
The IUPAC name of 2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid (CID 141489712) is 2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid.
What is the SMILES notation for 2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid?
The canonical SMILES for 2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid is CC(C)(C)OC(=O)N1CCNCC1(C(=O)O)C(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid?
The InChIKey is WEUVGYRDWWHEDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F6N2O4/c1-10(2,3)25-9(24)21-5-4-20-6-11(21,8(22)23)7(12(14,15)16)13(17,18)19/h7,20H,4-6H2,1-3H3,(H,22,23).
What are the key properties of 2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid?
2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid has a molecular weight of 380.29 g/mol, XLogP of 2.39, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid is sourced from PubChem (CID 141489712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).