[(S)-[5-(4-fluorophenyl)thiophen-2-yl]-[(2R,3R)-1-methyl-5-oxo-3-phenylpyrrolidin-2-yl]methyl] acetate

C24H22FNO3S — CID 59066464

IUPAC[(S)-[5-(4-fluorophenyl)thiophen-2-yl]-[(2R,3R)-1-methyl-5-oxo-3-phenylpyrrolidin-2-yl]methyl] acetate
SMILESCC(=O)O[C@H](c1ccc(-c2ccc(F)cc2)s1)[C@H]1[C@@H](c2ccccc2)CC(=O)N1C
InChIInChI=1S/C24H22FNO3S/c1-15(27)29-24(21-13-12-20(30-21)17-8-10-18(25)11-9-17)23-19(14-22(28)26(23)2)16-6-4-3-5-7-16/h3-13,19,23-24H,14H2,1-2H3/t19-,23-,24-/m1/s1
InChIKeyVWIACBIOKWPNKA-CTUHWIOQSA-N
MW423.51 g/mol
LogP5.17
Rot. Bonds5

About [(S)-[5-(4-fluorophenyl)thiophen-2-yl]-[(2R,3R)-1-methyl-5-oxo-3-phenylpyrrolidin-2-yl]methyl] acetate

[(S)-[5-(4-fluorophenyl)thiophen-2-yl]-[(2R,3R)-1-methyl-5-oxo-3-phenylpyrrolidin-2-yl]methyl] acetate (PubChem CID 59066464) has the molecular formula C24H22FNO3S and a molecular weight of 423.51 g/mol. Its IUPAC name is [(S)-[5-(4-fluorophenyl)thiophen-2-yl]-[(2R,3R)-1-methyl-5-oxo-3-phenylpyrrolidin-2-yl]methyl] acetate.

Molecular Properties

Compound Name[(S)-[5-(4-fluorophenyl)thiophen-2-yl]-[(2R,3R)-1-methyl-5-oxo-3-phenylpyrrolidin-2-yl]methyl] acetate
PubChem CID59066464
Molecular FormulaC24H22FNO3S
Molecular Weight423.51 g/mol
Exact Mass423.13
IUPAC Name[(S)-[5-(4-fluorophenyl)thiophen-2-yl]-[(2R,3R)-1-methyl-5-oxo-3-phenylpyrrolidin-2-yl]methyl] acetate
SMILESCC(=O)O[C@H](c1ccc(-c2ccc(F)cc2)s1)[C@H]1[C@@H](c2ccccc2)CC(=O)N1C
InChIInChI=1S/C24H22FNO3S/c1-15(27)29-24(21-13-12-20(30-21)17-8-10-18(25)11-9-17)23-19(14-22(28)26(23)2)16-6-4-3-5-7-16/h3-13,19,23-24H,14H2,1-2H3/t19-,23-,24-/m1/s1
InChIKeyVWIACBIOKWPNKA-CTUHWIOQSA-N
XLogP5.17
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.51
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(S)-[5-(4-fluorophenyl)thiophen-2-yl]-[(2R,3R)-1-methyl-5-oxo-3-phenylpyrrolidin-2-yl]methyl] acetate?
The IUPAC name of [(S)-[5-(4-fluorophenyl)thiophen-2-yl]-[(2R,3R)-1-methyl-5-oxo-3-phenylpyrrolidin-2-yl]methyl] acetate (CID 59066464) is [(S)-[5-(4-fluorophenyl)thiophen-2-yl]-[(2R,3R)-1-methyl-5-oxo-3-phenylpyrrolidin-2-yl]methyl] acetate.
What is the SMILES notation for [(S)-[5-(4-fluorophenyl)thiophen-2-yl]-[(2R,3R)-1-methyl-5-oxo-3-phenylpyrrolidin-2-yl]methyl] acetate?
The canonical SMILES for [(S)-[5-(4-fluorophenyl)thiophen-2-yl]-[(2R,3R)-1-methyl-5-oxo-3-phenylpyrrolidin-2-yl]methyl] acetate is CC(=O)O[C@H](c1ccc(-c2ccc(F)cc2)s1)[C@H]1[C@@H](c2ccccc2)CC(=O)N1C.
What is the InChIKey of [(S)-[5-(4-fluorophenyl)thiophen-2-yl]-[(2R,3R)-1-methyl-5-oxo-3-phenylpyrrolidin-2-yl]methyl] acetate?
The InChIKey is VWIACBIOKWPNKA-CTUHWIOQSA-N. The full InChI is InChI=1S/C24H22FNO3S/c1-15(27)29-24(21-13-12-20(30-21)17-8-10-18(25)11-9-17)23-19(14-22(28)26(23)2)16-6-4-3-5-7-16/h3-13,19,23-24H,14H2,1-2H3/t19-,23-,24-/m1/s1.
What are the key properties of [(S)-[5-(4-fluorophenyl)thiophen-2-yl]-[(2R,3R)-1-methyl-5-oxo-3-phenylpyrrolidin-2-yl]methyl] acetate?
[(S)-[5-(4-fluorophenyl)thiophen-2-yl]-[(2R,3R)-1-methyl-5-oxo-3-phenylpyrrolidin-2-yl]methyl] acetate has a molecular weight of 423.51 g/mol, XLogP of 5.17, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(S)-[5-(4-fluorophenyl)thiophen-2-yl]-[(2R,3R)-1-methyl-5-oxo-3-phenylpyrrolidin-2-yl]methyl] acetate is sourced from PubChem (CID 59066464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).