(2R,3S)-2-methyl-1-(2,2,2-trifluoroacetyl)piperidine-3-carboxylic acid

C9H12F3NO3 — CID 175654063

IUPAC(2R,3S)-2-methyl-1-(2,2,2-trifluoroacetyl)piperidine-3-carboxylic acid
SMILESC[C@@H]1[C@@H](C(=O)O)CCCN1C(=O)C(F)(F)F
InChIInChI=1S/C9H12F3NO3/c1-5-6(7(14)15)3-2-4-13(5)8(16)9(10,11)12/h5-6H,2-4H2,1H3,(H,14,15)/t5-,6+/m1/s1
InChIKeyBPUWCTHTUCTQLL-RITPCOANSA-N
MW239.19 g/mol
LogP1.26
Rot. Bonds1

About (2R,3S)-2-methyl-1-(2,2,2-trifluoroacetyl)piperidine-3-carboxylic acid

(2R,3S)-2-methyl-1-(2,2,2-trifluoroacetyl)piperidine-3-carboxylic acid (PubChem CID 175654063) has the molecular formula C9H12F3NO3 and a molecular weight of 239.19 g/mol. Its IUPAC name is (2R,3S)-2-methyl-1-(2,2,2-trifluoroacetyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(2R,3S)-2-methyl-1-(2,2,2-trifluoroacetyl)piperidine-3-carboxylic acid
PubChem CID175654063
Molecular FormulaC9H12F3NO3
Molecular Weight239.19 g/mol
Exact Mass239.08
IUPAC Name(2R,3S)-2-methyl-1-(2,2,2-trifluoroacetyl)piperidine-3-carboxylic acid
SMILESC[C@@H]1[C@@H](C(=O)O)CCCN1C(=O)C(F)(F)F
InChIInChI=1S/C9H12F3NO3/c1-5-6(7(14)15)3-2-4-13(5)8(16)9(10,11)12/h5-6H,2-4H2,1H3,(H,14,15)/t5-,6+/m1/s1
InChIKeyBPUWCTHTUCTQLL-RITPCOANSA-N
XLogP1.26
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.19
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-methyl-1-(2,2,2-trifluoroacetyl)piperidine-3-carboxylic acid?
The IUPAC name of (2R,3S)-2-methyl-1-(2,2,2-trifluoroacetyl)piperidine-3-carboxylic acid (CID 175654063) is (2R,3S)-2-methyl-1-(2,2,2-trifluoroacetyl)piperidine-3-carboxylic acid.
What is the SMILES notation for (2R,3S)-2-methyl-1-(2,2,2-trifluoroacetyl)piperidine-3-carboxylic acid?
The canonical SMILES for (2R,3S)-2-methyl-1-(2,2,2-trifluoroacetyl)piperidine-3-carboxylic acid is C[C@@H]1[C@@H](C(=O)O)CCCN1C(=O)C(F)(F)F.
What is the InChIKey of (2R,3S)-2-methyl-1-(2,2,2-trifluoroacetyl)piperidine-3-carboxylic acid?
The InChIKey is BPUWCTHTUCTQLL-RITPCOANSA-N. The full InChI is InChI=1S/C9H12F3NO3/c1-5-6(7(14)15)3-2-4-13(5)8(16)9(10,11)12/h5-6H,2-4H2,1H3,(H,14,15)/t5-,6+/m1/s1.
What are the key properties of (2R,3S)-2-methyl-1-(2,2,2-trifluoroacetyl)piperidine-3-carboxylic acid?
(2R,3S)-2-methyl-1-(2,2,2-trifluoroacetyl)piperidine-3-carboxylic acid has a molecular weight of 239.19 g/mol, XLogP of 1.26, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-methyl-1-(2,2,2-trifluoroacetyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 175654063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).