[(3S,5S)-1-[(4-methoxyphenyl)methyl]-2-oxo-3,5-diphenylpyrrolidin-3-yl] acetate

C26H25NO4 — CID 139115609

IUPAC[(3S,5S)-1-[(4-methoxyphenyl)methyl]-2-oxo-3,5-diphenylpyrrolidin-3-yl] acetate
SMILESCOc1ccc(CN2C(=O)[C@@](OC(C)=O)(c3ccccc3)C[C@H]2c2ccccc2)cc1
InChIInChI=1S/C26H25NO4/c1-19(28)31-26(22-11-7-4-8-12-22)17-24(21-9-5-3-6-10-21)27(25(26)29)18-20-13-15-23(30-2)16-14-20/h3-16,24H,17-18H2,1-2H3/t24-,26-/m0/s1
InChIKeyAQGPQGJIGKJTIK-AHWVRZQESA-N
MW415.49 g/mol
LogP4.63
Rot. Bonds6

About [(3S,5S)-1-[(4-methoxyphenyl)methyl]-2-oxo-3,5-diphenylpyrrolidin-3-yl] acetate

[(3S,5S)-1-[(4-methoxyphenyl)methyl]-2-oxo-3,5-diphenylpyrrolidin-3-yl] acetate (PubChem CID 139115609) has the molecular formula C26H25NO4 and a molecular weight of 415.49 g/mol. Its IUPAC name is [(3S,5S)-1-[(4-methoxyphenyl)methyl]-2-oxo-3,5-diphenylpyrrolidin-3-yl] acetate.

Molecular Properties

Compound Name[(3S,5S)-1-[(4-methoxyphenyl)methyl]-2-oxo-3,5-diphenylpyrrolidin-3-yl] acetate
PubChem CID139115609
Molecular FormulaC26H25NO4
Molecular Weight415.49 g/mol
Exact Mass415.18
IUPAC Name[(3S,5S)-1-[(4-methoxyphenyl)methyl]-2-oxo-3,5-diphenylpyrrolidin-3-yl] acetate
SMILESCOc1ccc(CN2C(=O)[C@@](OC(C)=O)(c3ccccc3)C[C@H]2c2ccccc2)cc1
InChIInChI=1S/C26H25NO4/c1-19(28)31-26(22-11-7-4-8-12-22)17-24(21-9-5-3-6-10-21)27(25(26)29)18-20-13-15-23(30-2)16-14-20/h3-16,24H,17-18H2,1-2H3/t24-,26-/m0/s1
InChIKeyAQGPQGJIGKJTIK-AHWVRZQESA-N
XLogP4.63
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3S,5S)-1-[(4-methoxyphenyl)methyl]-2-oxo-3,5-diphenylpyrrolidin-3-yl] acetate?
The IUPAC name of [(3S,5S)-1-[(4-methoxyphenyl)methyl]-2-oxo-3,5-diphenylpyrrolidin-3-yl] acetate (CID 139115609) is [(3S,5S)-1-[(4-methoxyphenyl)methyl]-2-oxo-3,5-diphenylpyrrolidin-3-yl] acetate.
What is the SMILES notation for [(3S,5S)-1-[(4-methoxyphenyl)methyl]-2-oxo-3,5-diphenylpyrrolidin-3-yl] acetate?
The canonical SMILES for [(3S,5S)-1-[(4-methoxyphenyl)methyl]-2-oxo-3,5-diphenylpyrrolidin-3-yl] acetate is COc1ccc(CN2C(=O)[C@@](OC(C)=O)(c3ccccc3)C[C@H]2c2ccccc2)cc1.
What is the InChIKey of [(3S,5S)-1-[(4-methoxyphenyl)methyl]-2-oxo-3,5-diphenylpyrrolidin-3-yl] acetate?
The InChIKey is AQGPQGJIGKJTIK-AHWVRZQESA-N. The full InChI is InChI=1S/C26H25NO4/c1-19(28)31-26(22-11-7-4-8-12-22)17-24(21-9-5-3-6-10-21)27(25(26)29)18-20-13-15-23(30-2)16-14-20/h3-16,24H,17-18H2,1-2H3/t24-,26-/m0/s1.
What are the key properties of [(3S,5S)-1-[(4-methoxyphenyl)methyl]-2-oxo-3,5-diphenylpyrrolidin-3-yl] acetate?
[(3S,5S)-1-[(4-methoxyphenyl)methyl]-2-oxo-3,5-diphenylpyrrolidin-3-yl] acetate has a molecular weight of 415.49 g/mol, XLogP of 4.63, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5S)-1-[(4-methoxyphenyl)methyl]-2-oxo-3,5-diphenylpyrrolidin-3-yl] acetate is sourced from PubChem (CID 139115609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).