2-methyl-2-[(2S,4R)-4-methyl-1-(2,2,2-trifluoroacetyl)piperidin-2-yl]propanoic acid

C12H18F3NO3 — CID 167739471

IUPAC2-methyl-2-[(2S,4R)-4-methyl-1-(2,2,2-trifluoroacetyl)piperidin-2-yl]propanoic acid
SMILESC[C@@H]1CCN(C(=O)C(F)(F)F)[C@H](C(C)(C)C(=O)O)C1
InChIInChI=1S/C12H18F3NO3/c1-7-4-5-16(9(17)12(13,14)15)8(6-7)11(2,3)10(18)19/h7-8H,4-6H2,1-3H3,(H,18,19)/t7-,8+/m1/s1
InChIKeyRLTWWDCILHFGTL-SFYZADRCSA-N
MW281.27 g/mol
LogP2.29
Rot. Bonds2

About 2-methyl-2-[(2S,4R)-4-methyl-1-(2,2,2-trifluoroacetyl)piperidin-2-yl]propanoic acid

2-methyl-2-[(2S,4R)-4-methyl-1-(2,2,2-trifluoroacetyl)piperidin-2-yl]propanoic acid (PubChem CID 167739471) has the molecular formula C12H18F3NO3 and a molecular weight of 281.27 g/mol. Its IUPAC name is 2-methyl-2-[(2S,4R)-4-methyl-1-(2,2,2-trifluoroacetyl)piperidin-2-yl]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[(2S,4R)-4-methyl-1-(2,2,2-trifluoroacetyl)piperidin-2-yl]propanoic acid
PubChem CID167739471
Molecular FormulaC12H18F3NO3
Molecular Weight281.27 g/mol
Exact Mass281.12
IUPAC Name2-methyl-2-[(2S,4R)-4-methyl-1-(2,2,2-trifluoroacetyl)piperidin-2-yl]propanoic acid
SMILESC[C@@H]1CCN(C(=O)C(F)(F)F)[C@H](C(C)(C)C(=O)O)C1
InChIInChI=1S/C12H18F3NO3/c1-7-4-5-16(9(17)12(13,14)15)8(6-7)11(2,3)10(18)19/h7-8H,4-6H2,1-3H3,(H,18,19)/t7-,8+/m1/s1
InChIKeyRLTWWDCILHFGTL-SFYZADRCSA-N
XLogP2.29
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[(2S,4R)-4-methyl-1-(2,2,2-trifluoroacetyl)piperidin-2-yl]propanoic acid?
The IUPAC name of 2-methyl-2-[(2S,4R)-4-methyl-1-(2,2,2-trifluoroacetyl)piperidin-2-yl]propanoic acid (CID 167739471) is 2-methyl-2-[(2S,4R)-4-methyl-1-(2,2,2-trifluoroacetyl)piperidin-2-yl]propanoic acid.
What is the SMILES notation for 2-methyl-2-[(2S,4R)-4-methyl-1-(2,2,2-trifluoroacetyl)piperidin-2-yl]propanoic acid?
The canonical SMILES for 2-methyl-2-[(2S,4R)-4-methyl-1-(2,2,2-trifluoroacetyl)piperidin-2-yl]propanoic acid is C[C@@H]1CCN(C(=O)C(F)(F)F)[C@H](C(C)(C)C(=O)O)C1.
What is the InChIKey of 2-methyl-2-[(2S,4R)-4-methyl-1-(2,2,2-trifluoroacetyl)piperidin-2-yl]propanoic acid?
The InChIKey is RLTWWDCILHFGTL-SFYZADRCSA-N. The full InChI is InChI=1S/C12H18F3NO3/c1-7-4-5-16(9(17)12(13,14)15)8(6-7)11(2,3)10(18)19/h7-8H,4-6H2,1-3H3,(H,18,19)/t7-,8+/m1/s1.
What are the key properties of 2-methyl-2-[(2S,4R)-4-methyl-1-(2,2,2-trifluoroacetyl)piperidin-2-yl]propanoic acid?
2-methyl-2-[(2S,4R)-4-methyl-1-(2,2,2-trifluoroacetyl)piperidin-2-yl]propanoic acid has a molecular weight of 281.27 g/mol, XLogP of 2.29, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[(2S,4R)-4-methyl-1-(2,2,2-trifluoroacetyl)piperidin-2-yl]propanoic acid is sourced from PubChem (CID 167739471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).