2-[(2R)-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-(trifluoromethyl)piperazin-1-yl]acetic acid

C12H19F3N2O4 — CID 162510249

IUPAC2-[(2R)-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-(trifluoromethyl)piperazin-1-yl]acetic acid
SMILESCC(C)(C)OC(=O)N1CCN(CC(=O)O)[C@@H](C(F)(F)F)C1
InChIInChI=1S/C12H19F3N2O4/c1-11(2,3)21-10(20)17-5-4-16(7-9(18)19)8(6-17)12(13,14)15/h8H,4-7H2,1-3H3,(H,18,19)/t8-/m1/s1
InChIKeyXMIHQBXUKAXHLR-MRVPVSSYSA-N
MW312.29 g/mol
LogP1.55
Rot. Bonds2

About 2-[(2R)-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-(trifluoromethyl)piperazin-1-yl]acetic acid

2-[(2R)-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-(trifluoromethyl)piperazin-1-yl]acetic acid (PubChem CID 162510249) has the molecular formula C12H19F3N2O4 and a molecular weight of 312.29 g/mol. Its IUPAC name is 2-[(2R)-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-(trifluoromethyl)piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(2R)-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-(trifluoromethyl)piperazin-1-yl]acetic acid
PubChem CID162510249
Molecular FormulaC12H19F3N2O4
Molecular Weight312.29 g/mol
Exact Mass312.13
IUPAC Name2-[(2R)-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-(trifluoromethyl)piperazin-1-yl]acetic acid
SMILESCC(C)(C)OC(=O)N1CCN(CC(=O)O)[C@@H](C(F)(F)F)C1
InChIInChI=1S/C12H19F3N2O4/c1-11(2,3)21-10(20)17-5-4-16(7-9(18)19)8(6-17)12(13,14)15/h8H,4-7H2,1-3H3,(H,18,19)/t8-/m1/s1
InChIKeyXMIHQBXUKAXHLR-MRVPVSSYSA-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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Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-(trifluoromethyl)piperazin-1-yl]acetic acid?
The IUPAC name of 2-[(2R)-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-(trifluoromethyl)piperazin-1-yl]acetic acid (CID 162510249) is 2-[(2R)-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-(trifluoromethyl)piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[(2R)-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-(trifluoromethyl)piperazin-1-yl]acetic acid?
The canonical SMILES for 2-[(2R)-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-(trifluoromethyl)piperazin-1-yl]acetic acid is CC(C)(C)OC(=O)N1CCN(CC(=O)O)[C@@H](C(F)(F)F)C1.
What is the InChIKey of 2-[(2R)-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-(trifluoromethyl)piperazin-1-yl]acetic acid?
The InChIKey is XMIHQBXUKAXHLR-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H19F3N2O4/c1-11(2,3)21-10(20)17-5-4-16(7-9(18)19)8(6-17)12(13,14)15/h8H,4-7H2,1-3H3,(H,18,19)/t8-/m1/s1.
What are the key properties of 2-[(2R)-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-(trifluoromethyl)piperazin-1-yl]acetic acid?
2-[(2R)-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-(trifluoromethyl)piperazin-1-yl]acetic 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 2-[(2R)-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-(trifluoromethyl)piperazin-1-yl]acetic acid is sourced from PubChem (CID 162510249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).