(3R,4S)-4-benzoyl-1-benzyl-3-[methoxy-(4-methoxyphenyl)methyl]pyrrolidin-2-one

C27H27NO4 — CID 102080275

IUPAC(3R,4S)-4-benzoyl-1-benzyl-3-[methoxy-(4-methoxyphenyl)methyl]pyrrolidin-2-one
SMILESCOc1ccc(C(OC)[C@@H]2C(=O)N(Cc3ccccc3)C[C@H]2C(=O)c2ccccc2)cc1
InChIInChI=1S/C27H27NO4/c1-31-22-15-13-21(14-16-22)26(32-2)24-23(25(29)20-11-7-4-8-12-20)18-28(27(24)30)17-19-9-5-3-6-10-19/h3-16,23-24,26H,17-18H2,1-2H3/t23-,24-,26?/m1/s1
InChIKeyMNIRVGIAFRCHND-LBHOTPKDSA-N
MW429.52 g/mol
LogP4.54
Rot. Bonds8

About (3R,4S)-4-benzoyl-1-benzyl-3-[methoxy-(4-methoxyphenyl)methyl]pyrrolidin-2-one

(3R,4S)-4-benzoyl-1-benzyl-3-[methoxy-(4-methoxyphenyl)methyl]pyrrolidin-2-one (PubChem CID 102080275) has the molecular formula C27H27NO4 and a molecular weight of 429.52 g/mol. Its IUPAC name is (3R,4S)-4-benzoyl-1-benzyl-3-[methoxy-(4-methoxyphenyl)methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(3R,4S)-4-benzoyl-1-benzyl-3-[methoxy-(4-methoxyphenyl)methyl]pyrrolidin-2-one
PubChem CID102080275
Molecular FormulaC27H27NO4
Molecular Weight429.52 g/mol
Exact Mass429.19
IUPAC Name(3R,4S)-4-benzoyl-1-benzyl-3-[methoxy-(4-methoxyphenyl)methyl]pyrrolidin-2-one
SMILESCOc1ccc(C(OC)[C@@H]2C(=O)N(Cc3ccccc3)C[C@H]2C(=O)c2ccccc2)cc1
InChIInChI=1S/C27H27NO4/c1-31-22-15-13-21(14-16-22)26(32-2)24-23(25(29)20-11-7-4-8-12-20)18-28(27(24)30)17-19-9-5-3-6-10-19/h3-16,23-24,26H,17-18H2,1-2H3/t23-,24-,26?/m1/s1
InChIKeyMNIRVGIAFRCHND-LBHOTPKDSA-N
XLogP4.54
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3R,4S)-4-benzoyl-1-benzyl-3-[methoxy-(4-methoxyphenyl)methyl]pyrrolidin-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

Related Compounds

3-benzoyl-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,4-dione
CID 15149331
N-[[(3S)-1-benzyl-5-oxopyrrolidin-3-yl]methyl]-4-methoxybenzamide
CID 40898594
1-benzyl-4-(4-methoxyphenyl)-6-oxopiperidine-3-carboxylic acid
CID 134347577
(3R,4S)-1-benzyl-4-(4-methoxyphenyl)-6-oxopiperidine-3-carboxylic acid
CID 134347611
methyl 1-benzyl-4-hydroxy-5-oxopyrrolidine-3-carboxylate
CID 74066079
1-benzyl-N-[(4-methoxyphenyl)-phenylmethyl]-5-oxopyrrolidine-3-carboxamide
CID 46527621
(3S)-3-[(1R)-1-hydroxyethyl]-1-[(4-methoxyphenyl)methyl]azetidin-2-one
CID 54758410
3-benzyl-5-[1-(4-methoxyphenyl)ethenyl]-1,3-oxazolidin-2-one
CID 102222629
[(3S,4S)-1-benzyl-4-methylpyrrolidin-3-yl]-phenylmethanone
CID 69456850
methyl (6R)-6-amino-1-benzyl-4-(4-methoxyphenyl)-7-oxo-3,6-dihydro-2H-azepine-3-carboxylate
CID 143724570
4-benzoyl-1-[(4-methoxyphenyl)methyl]-3-[1-tri(propan-2-yl)silyloxyethyl]azetidin-2-one
CID 134936672
2-[3-benzyl-5-(4-methoxyphenyl)-2-oxoimidazolidin-1-yl]-3-methylbutanoic acid
CID 68539667

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-benzoyl-1-benzyl-3-[methoxy-(4-methoxyphenyl)methyl]pyrrolidin-2-one?
The IUPAC name of (3R,4S)-4-benzoyl-1-benzyl-3-[methoxy-(4-methoxyphenyl)methyl]pyrrolidin-2-one (CID 102080275) is (3R,4S)-4-benzoyl-1-benzyl-3-[methoxy-(4-methoxyphenyl)methyl]pyrrolidin-2-one.
What is the SMILES notation for (3R,4S)-4-benzoyl-1-benzyl-3-[methoxy-(4-methoxyphenyl)methyl]pyrrolidin-2-one?
The canonical SMILES for (3R,4S)-4-benzoyl-1-benzyl-3-[methoxy-(4-methoxyphenyl)methyl]pyrrolidin-2-one is COc1ccc(C(OC)[C@@H]2C(=O)N(Cc3ccccc3)C[C@H]2C(=O)c2ccccc2)cc1.
What is the InChIKey of (3R,4S)-4-benzoyl-1-benzyl-3-[methoxy-(4-methoxyphenyl)methyl]pyrrolidin-2-one?
The InChIKey is MNIRVGIAFRCHND-LBHOTPKDSA-N. The full InChI is InChI=1S/C27H27NO4/c1-31-22-15-13-21(14-16-22)26(32-2)24-23(25(29)20-11-7-4-8-12-20)18-28(27(24)30)17-19-9-5-3-6-10-19/h3-16,23-24,26H,17-18H2,1-2H3/t23-,24-,26?/m1/s1.
What are the key properties of (3R,4S)-4-benzoyl-1-benzyl-3-[methoxy-(4-methoxyphenyl)methyl]pyrrolidin-2-one?
(3R,4S)-4-benzoyl-1-benzyl-3-[methoxy-(4-methoxyphenyl)methyl]pyrrolidin-2-one has a molecular weight of 429.52 g/mol, XLogP of 4.54, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-benzoyl-1-benzyl-3-[methoxy-(4-methoxyphenyl)methyl]pyrrolidin-2-one is sourced from PubChem (CID 102080275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).