(4S,5S)-5-benzyl-1-[(4-methoxyphenyl)methyl]-4-phenylmethoxypyrrolidin-2-one

C26H27NO3 — CID 45101670

IUPAC(4S,5S)-5-benzyl-1-[(4-methoxyphenyl)methyl]-4-phenylmethoxypyrrolidin-2-one
SMILESCOc1ccc(CN2C(=O)C[C@H](OCc3ccccc3)[C@@H]2Cc2ccccc2)cc1
InChIInChI=1S/C26H27NO3/c1-29-23-14-12-21(13-15-23)18-27-24(16-20-8-4-2-5-9-20)25(17-26(27)28)30-19-22-10-6-3-7-11-22/h2-15,24-25H,16-19H2,1H3/t24-,25-/m0/s1
InChIKeyJWKIDTNCUIZXGC-DQEYMECFSA-N
MW401.51 g/mol
LogP4.62
Rot. Bonds8

About (4S,5S)-5-benzyl-1-[(4-methoxyphenyl)methyl]-4-phenylmethoxypyrrolidin-2-one

(4S,5S)-5-benzyl-1-[(4-methoxyphenyl)methyl]-4-phenylmethoxypyrrolidin-2-one (PubChem CID 45101670) has the molecular formula C26H27NO3 and a molecular weight of 401.51 g/mol. Its IUPAC name is (4S,5S)-5-benzyl-1-[(4-methoxyphenyl)methyl]-4-phenylmethoxypyrrolidin-2-one.

Molecular Properties

Compound Name(4S,5S)-5-benzyl-1-[(4-methoxyphenyl)methyl]-4-phenylmethoxypyrrolidin-2-one
PubChem CID45101670
Molecular FormulaC26H27NO3
Molecular Weight401.51 g/mol
Exact Mass401.20
IUPAC Name(4S,5S)-5-benzyl-1-[(4-methoxyphenyl)methyl]-4-phenylmethoxypyrrolidin-2-one
SMILESCOc1ccc(CN2C(=O)C[C@H](OCc3ccccc3)[C@@H]2Cc2ccccc2)cc1
InChIInChI=1S/C26H27NO3/c1-29-23-14-12-21(13-15-23)18-27-24(16-20-8-4-2-5-9-20)25(17-26(27)28)30-19-22-10-6-3-7-11-22/h2-15,24-25H,16-19H2,1H3/t24-,25-/m0/s1
InChIKeyJWKIDTNCUIZXGC-DQEYMECFSA-N
XLogP4.62
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (4S,5S)-5-benzyl-1-[(4-methoxyphenyl)methyl]-4-phenylmethoxypyrrolidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-5-benzyl-1-[(4-methoxyphenyl)methyl]-4-phenylmethoxypyrrolidin-2-one?
The IUPAC name of (4S,5S)-5-benzyl-1-[(4-methoxyphenyl)methyl]-4-phenylmethoxypyrrolidin-2-one (CID 45101670) is (4S,5S)-5-benzyl-1-[(4-methoxyphenyl)methyl]-4-phenylmethoxypyrrolidin-2-one.
What is the SMILES notation for (4S,5S)-5-benzyl-1-[(4-methoxyphenyl)methyl]-4-phenylmethoxypyrrolidin-2-one?
The canonical SMILES for (4S,5S)-5-benzyl-1-[(4-methoxyphenyl)methyl]-4-phenylmethoxypyrrolidin-2-one is COc1ccc(CN2C(=O)C[C@H](OCc3ccccc3)[C@@H]2Cc2ccccc2)cc1.
What is the InChIKey of (4S,5S)-5-benzyl-1-[(4-methoxyphenyl)methyl]-4-phenylmethoxypyrrolidin-2-one?
The InChIKey is JWKIDTNCUIZXGC-DQEYMECFSA-N. The full InChI is InChI=1S/C26H27NO3/c1-29-23-14-12-21(13-15-23)18-27-24(16-20-8-4-2-5-9-20)25(17-26(27)28)30-19-22-10-6-3-7-11-22/h2-15,24-25H,16-19H2,1H3/t24-,25-/m0/s1.
What are the key properties of (4S,5S)-5-benzyl-1-[(4-methoxyphenyl)methyl]-4-phenylmethoxypyrrolidin-2-one?
(4S,5S)-5-benzyl-1-[(4-methoxyphenyl)methyl]-4-phenylmethoxypyrrolidin-2-one has a molecular weight of 401.51 g/mol, XLogP of 4.62, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-5-benzyl-1-[(4-methoxyphenyl)methyl]-4-phenylmethoxypyrrolidin-2-one is sourced from PubChem (CID 45101670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).