[(3S,4R)-1-benzyl-4-ethenylpyrrolidin-3-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

C23H24F3NO3 — CID 101414614

IUPAC[(3S,4R)-1-benzyl-4-ethenylpyrrolidin-3-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESC=C[C@@H]1CN(Cc2ccccc2)C[C@H]1OC(=O)[C@](OC)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C23H24F3NO3/c1-3-18-15-27(14-17-10-6-4-7-11-17)16-20(18)30-21(28)22(29-2,23(24,25)26)19-12-8-5-9-13-19/h3-13,18,20H,1,14-16H2,2H3/t18-,20-,22-/m1/s1
InChIKeyCJGPUIBMJBCWHZ-SYYKKAFVSA-N
MW419.44 g/mol
LogP4.32
Rot. Bonds7

About [(3S,4R)-1-benzyl-4-ethenylpyrrolidin-3-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

[(3S,4R)-1-benzyl-4-ethenylpyrrolidin-3-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (PubChem CID 101414614) has the molecular formula C23H24F3NO3 and a molecular weight of 419.44 g/mol. Its IUPAC name is [(3S,4R)-1-benzyl-4-ethenylpyrrolidin-3-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.

Molecular Properties

Compound Name[(3S,4R)-1-benzyl-4-ethenylpyrrolidin-3-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
PubChem CID101414614
Molecular FormulaC23H24F3NO3
Molecular Weight419.44 g/mol
Exact Mass419.17
IUPAC Name[(3S,4R)-1-benzyl-4-ethenylpyrrolidin-3-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESC=C[C@@H]1CN(Cc2ccccc2)C[C@H]1OC(=O)[C@](OC)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C23H24F3NO3/c1-3-18-15-27(14-17-10-6-4-7-11-17)16-20(18)30-21(28)22(29-2,23(24,25)26)19-12-8-5-9-13-19/h3-13,18,20H,1,14-16H2,2H3/t18-,20-,22-/m1/s1
InChIKeyCJGPUIBMJBCWHZ-SYYKKAFVSA-N
XLogP4.32
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.44
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-1-benzyl-4-ethenylpyrrolidin-3-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The IUPAC name of [(3S,4R)-1-benzyl-4-ethenylpyrrolidin-3-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (CID 101414614) is [(3S,4R)-1-benzyl-4-ethenylpyrrolidin-3-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.
What is the SMILES notation for [(3S,4R)-1-benzyl-4-ethenylpyrrolidin-3-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The canonical SMILES for [(3S,4R)-1-benzyl-4-ethenylpyrrolidin-3-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is C=C[C@@H]1CN(Cc2ccccc2)C[C@H]1OC(=O)[C@](OC)(c1ccccc1)C(F)(F)F.
What is the InChIKey of [(3S,4R)-1-benzyl-4-ethenylpyrrolidin-3-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The InChIKey is CJGPUIBMJBCWHZ-SYYKKAFVSA-N. The full InChI is InChI=1S/C23H24F3NO3/c1-3-18-15-27(14-17-10-6-4-7-11-17)16-20(18)30-21(28)22(29-2,23(24,25)26)19-12-8-5-9-13-19/h3-13,18,20H,1,14-16H2,2H3/t18-,20-,22-/m1/s1.
What are the key properties of [(3S,4R)-1-benzyl-4-ethenylpyrrolidin-3-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
[(3S,4R)-1-benzyl-4-ethenylpyrrolidin-3-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate has a molecular weight of 419.44 g/mol, XLogP of 4.32, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-1-benzyl-4-ethenylpyrrolidin-3-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is sourced from PubChem (CID 101414614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).