[(1S)-1-pyridin-2-ylethyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

C17H16F3NO3 — CID 102262019

IUPAC[(1S)-1-pyridin-2-ylethyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESCO[C@](C(=O)O[C@@H](C)c1ccccn1)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C17H16F3NO3/c1-12(14-10-6-7-11-21-14)24-15(22)16(23-2,17(18,19)20)13-8-4-3-5-9-13/h3-12H,1-2H3/t12-,16-/m0/s1
InChIKeyRCRLBPZSVYEAHF-LRDDRELGSA-N
MW339.31 g/mol
LogP3.79
Rot. Bonds5

About [(1S)-1-pyridin-2-ylethyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

[(1S)-1-pyridin-2-ylethyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (PubChem CID 102262019) has the molecular formula C17H16F3NO3 and a molecular weight of 339.31 g/mol. Its IUPAC name is [(1S)-1-pyridin-2-ylethyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.

Molecular Properties

Compound Name[(1S)-1-pyridin-2-ylethyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
PubChem CID102262019
Molecular FormulaC17H16F3NO3
Molecular Weight339.31 g/mol
Exact Mass339.11
IUPAC Name[(1S)-1-pyridin-2-ylethyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESCO[C@](C(=O)O[C@@H](C)c1ccccn1)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C17H16F3NO3/c1-12(14-10-6-7-11-21-14)24-15(22)16(23-2,17(18,19)20)13-8-4-3-5-9-13/h3-12H,1-2H3/t12-,16-/m0/s1
InChIKeyRCRLBPZSVYEAHF-LRDDRELGSA-N
XLogP3.79
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.31
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-pyridin-2-ylethyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The IUPAC name of [(1S)-1-pyridin-2-ylethyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (CID 102262019) is [(1S)-1-pyridin-2-ylethyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.
What is the SMILES notation for [(1S)-1-pyridin-2-ylethyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The canonical SMILES for [(1S)-1-pyridin-2-ylethyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is CO[C@](C(=O)O[C@@H](C)c1ccccn1)(c1ccccc1)C(F)(F)F.
What is the InChIKey of [(1S)-1-pyridin-2-ylethyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The InChIKey is RCRLBPZSVYEAHF-LRDDRELGSA-N. The full InChI is InChI=1S/C17H16F3NO3/c1-12(14-10-6-7-11-21-14)24-15(22)16(23-2,17(18,19)20)13-8-4-3-5-9-13/h3-12H,1-2H3/t12-,16-/m0/s1.
What are the key properties of [(1S)-1-pyridin-2-ylethyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
[(1S)-1-pyridin-2-ylethyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate has a molecular weight of 339.31 g/mol, XLogP of 3.79, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-pyridin-2-ylethyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is sourced from PubChem (CID 102262019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).