ethyl (2S)-2-acetamido-3,3,3-trifluoro-2-piperidin-1-ium-1-ylpropanoate

C12H20F3N2O3+ — CID 7037312

IUPACethyl (2S)-2-acetamido-3,3,3-trifluoro-2-piperidin-1-ium-1-ylpropanoate
SMILESCCOC(=O)[C@](NC(C)=O)([NH+]1CCCCC1)C(F)(F)F
InChIInChI=1S/C12H19F3N2O3/c1-3-20-10(19)11(12(13,14)15,16-9(2)18)17-7-5-4-6-8-17/h3-8H2,1-2H3,(H,16,18)/p+1/t11-/m0/s1
InChIKeyVDHBEPMZGYXJAH-NSHDSACASA-O
MW297.30 g/mol
LogP0.01
Rot. Bonds4

About ethyl (2S)-2-acetamido-3,3,3-trifluoro-2-piperidin-1-ium-1-ylpropanoate

ethyl (2S)-2-acetamido-3,3,3-trifluoro-2-piperidin-1-ium-1-ylpropanoate (PubChem CID 7037312) has the molecular formula C12H20F3N2O3+ and a molecular weight of 297.30 g/mol. Its IUPAC name is ethyl (2S)-2-acetamido-3,3,3-trifluoro-2-piperidin-1-ium-1-ylpropanoate.

Molecular Properties

Compound Nameethyl (2S)-2-acetamido-3,3,3-trifluoro-2-piperidin-1-ium-1-ylpropanoate
PubChem CID7037312
Molecular FormulaC12H20F3N2O3+
Molecular Weight297.30 g/mol
Exact Mass297.14
IUPAC Nameethyl (2S)-2-acetamido-3,3,3-trifluoro-2-piperidin-1-ium-1-ylpropanoate
SMILESCCOC(=O)[C@](NC(C)=O)([NH+]1CCCCC1)C(F)(F)F
InChIInChI=1S/C12H19F3N2O3/c1-3-20-10(19)11(12(13,14)15,16-9(2)18)17-7-5-4-6-8-17/h3-8H2,1-2H3,(H,16,18)/p+1/t11-/m0/s1
InChIKeyVDHBEPMZGYXJAH-NSHDSACASA-O
XLogP0.01
TPSA59.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.30
LogP ≤ 50.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-acetamido-3,3,3-trifluoro-2-piperidin-1-ium-1-ylpropanoate?
The IUPAC name of ethyl (2S)-2-acetamido-3,3,3-trifluoro-2-piperidin-1-ium-1-ylpropanoate (CID 7037312) is ethyl (2S)-2-acetamido-3,3,3-trifluoro-2-piperidin-1-ium-1-ylpropanoate.
What is the SMILES notation for ethyl (2S)-2-acetamido-3,3,3-trifluoro-2-piperidin-1-ium-1-ylpropanoate?
The canonical SMILES for ethyl (2S)-2-acetamido-3,3,3-trifluoro-2-piperidin-1-ium-1-ylpropanoate is CCOC(=O)[C@](NC(C)=O)([NH+]1CCCCC1)C(F)(F)F.
What is the InChIKey of ethyl (2S)-2-acetamido-3,3,3-trifluoro-2-piperidin-1-ium-1-ylpropanoate?
The InChIKey is VDHBEPMZGYXJAH-NSHDSACASA-O. The full InChI is InChI=1S/C12H19F3N2O3/c1-3-20-10(19)11(12(13,14)15,16-9(2)18)17-7-5-4-6-8-17/h3-8H2,1-2H3,(H,16,18)/p+1/t11-/m0/s1.
What are the key properties of ethyl (2S)-2-acetamido-3,3,3-trifluoro-2-piperidin-1-ium-1-ylpropanoate?
ethyl (2S)-2-acetamido-3,3,3-trifluoro-2-piperidin-1-ium-1-ylpropanoate has a molecular weight of 297.30 g/mol, XLogP of 0.01, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-acetamido-3,3,3-trifluoro-2-piperidin-1-ium-1-ylpropanoate is sourced from PubChem (CID 7037312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).