2,2,2-trichloro-1-[(2S)-2-[(Z)-2-phenylmethoxyethenyl]pyrrolidin-1-yl]ethanone

C15H16Cl3NO2 — CID 25023120

IUPAC2,2,2-trichloro-1-[(2S)-2-[(Z)-2-phenylmethoxyethenyl]pyrrolidin-1-yl]ethanone
SMILESO=C(N1CCC[C@H]1/C=C\OCc1ccccc1)C(Cl)(Cl)Cl
InChIInChI=1S/C15H16Cl3NO2/c16-15(17,18)14(20)19-9-4-7-13(19)8-10-21-11-12-5-2-1-3-6-12/h1-3,5-6,8,10,13H,4,7,9,11H2/b10-8-/t13-/m0/s1
InChIKeyCSCAOZBSUQCCPC-KJJQSCHISA-N
MW348.66 g/mol
LogP4.08
Rot. Bonds4

About 2,2,2-trichloro-1-[(2S)-2-[(Z)-2-phenylmethoxyethenyl]pyrrolidin-1-yl]ethanone

2,2,2-trichloro-1-[(2S)-2-[(Z)-2-phenylmethoxyethenyl]pyrrolidin-1-yl]ethanone (PubChem CID 25023120) has the molecular formula C15H16Cl3NO2 and a molecular weight of 348.66 g/mol. Its IUPAC name is 2,2,2-trichloro-1-[(2S)-2-[(Z)-2-phenylmethoxyethenyl]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trichloro-1-[(2S)-2-[(Z)-2-phenylmethoxyethenyl]pyrrolidin-1-yl]ethanone
PubChem CID25023120
Molecular FormulaC15H16Cl3NO2
Molecular Weight348.66 g/mol
Exact Mass347.02
IUPAC Name2,2,2-trichloro-1-[(2S)-2-[(Z)-2-phenylmethoxyethenyl]pyrrolidin-1-yl]ethanone
SMILESO=C(N1CCC[C@H]1/C=C\OCc1ccccc1)C(Cl)(Cl)Cl
InChIInChI=1S/C15H16Cl3NO2/c16-15(17,18)14(20)19-9-4-7-13(19)8-10-21-11-12-5-2-1-3-6-12/h1-3,5-6,8,10,13H,4,7,9,11H2/b10-8-/t13-/m0/s1
InChIKeyCSCAOZBSUQCCPC-KJJQSCHISA-N
XLogP4.08
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.66
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

benzyl (2R)-2-[(E)-3-hydroxyprop-1-enyl]pyrrolidine-1-carboxylate
CID 7102093
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CID 12046407
benzyl 2-(3-hydroxyiminobut-1-enyl)pyrrolidine-1-carboxylate
CID 85295886
benzyl (2S)-2-[(E)-4-methoxy-4-oxobut-1-enyl]pyrrolidine-1-carboxylate
CID 57325719
3-[(2S)-1-(4-phenylbutanoyl)pyrrolidin-2-yl]prop-2-enoic acid
CID 70414629
benzyl 2-[(E)-hept-1-enyl]pyrrolidine-1-carboxylate
CID 102467264
benzyl (2R)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]piperidine-1-carboxylate
CID 10925168
phenyl-[2-[(E)-phenylmethoxyiminomethyl]pyrrolidin-1-yl]methanone
CID 11415596
benzyl (2S)-2-[(E)-3-[(2S,6R)-2,6-dimethylmorpholin-4-ium-4-yl]prop-1-enyl]pyrrolidine-1-carboxylate
CID 7101387
benzyl (2S)-2-[[(2S)-2-formylpyrrolidin-1-yl]-dimethoxymethyl]pyrrolidine-1-carboxylate
CID 130298502
benzyl 2-(oxiran-2-yl)pyrrolidine-1-carboxylate
CID 21051103
benzyl (2R)-2-[(E)-3-morpholin-4-ium-4-ylprop-1-enyl]pyrrolidine-1-carboxylate
CID 7101385

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloro-1-[(2S)-2-[(Z)-2-phenylmethoxyethenyl]pyrrolidin-1-yl]ethanone?
The IUPAC name of 2,2,2-trichloro-1-[(2S)-2-[(Z)-2-phenylmethoxyethenyl]pyrrolidin-1-yl]ethanone (CID 25023120) is 2,2,2-trichloro-1-[(2S)-2-[(Z)-2-phenylmethoxyethenyl]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2,2,2-trichloro-1-[(2S)-2-[(Z)-2-phenylmethoxyethenyl]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2,2,2-trichloro-1-[(2S)-2-[(Z)-2-phenylmethoxyethenyl]pyrrolidin-1-yl]ethanone is O=C(N1CCC[C@H]1/C=C\OCc1ccccc1)C(Cl)(Cl)Cl.
What is the InChIKey of 2,2,2-trichloro-1-[(2S)-2-[(Z)-2-phenylmethoxyethenyl]pyrrolidin-1-yl]ethanone?
The InChIKey is CSCAOZBSUQCCPC-KJJQSCHISA-N. The full InChI is InChI=1S/C15H16Cl3NO2/c16-15(17,18)14(20)19-9-4-7-13(19)8-10-21-11-12-5-2-1-3-6-12/h1-3,5-6,8,10,13H,4,7,9,11H2/b10-8-/t13-/m0/s1.
What are the key properties of 2,2,2-trichloro-1-[(2S)-2-[(Z)-2-phenylmethoxyethenyl]pyrrolidin-1-yl]ethanone?
2,2,2-trichloro-1-[(2S)-2-[(Z)-2-phenylmethoxyethenyl]pyrrolidin-1-yl]ethanone has a molecular weight of 348.66 g/mol, XLogP of 4.08, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloro-1-[(2S)-2-[(Z)-2-phenylmethoxyethenyl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 25023120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).