methyl (3aS,7aS)-2-benzyl-4-hydroxy-7-oxo-4-phenyl-3,5,6,7a-tetrahydro-1H-isoindole-3a-carboxylate

C23H25NO4 — CID 10643438

IUPACmethyl (3aS,7aS)-2-benzyl-4-hydroxy-7-oxo-4-phenyl-3,5,6,7a-tetrahydro-1H-isoindole-3a-carboxylate
SMILESCOC(=O)[C@]12CN(Cc3ccccc3)C[C@H]1C(=O)CCC2(O)c1ccccc1
InChIInChI=1S/C23H25NO4/c1-28-21(26)22-16-24(14-17-8-4-2-5-9-17)15-19(22)20(25)12-13-23(22,27)18-10-6-3-7-11-18/h2-11,19,27H,12-16H2,1H3/t19-,22-,23?/m0/s1
InChIKeyPTPHSSFUJFYWII-ZKZAAWJASA-N
MW379.46 g/mol
LogP2.53
Rot. Bonds4

About methyl (3aS,7aS)-2-benzyl-4-hydroxy-7-oxo-4-phenyl-3,5,6,7a-tetrahydro-1H-isoindole-3a-carboxylate

methyl (3aS,7aS)-2-benzyl-4-hydroxy-7-oxo-4-phenyl-3,5,6,7a-tetrahydro-1H-isoindole-3a-carboxylate (PubChem CID 10643438) has the molecular formula C23H25NO4 and a molecular weight of 379.46 g/mol. Its IUPAC name is methyl (3aS,7aS)-2-benzyl-4-hydroxy-7-oxo-4-phenyl-3,5,6,7a-tetrahydro-1H-isoindole-3a-carboxylate.

Molecular Properties

Compound Namemethyl (3aS,7aS)-2-benzyl-4-hydroxy-7-oxo-4-phenyl-3,5,6,7a-tetrahydro-1H-isoindole-3a-carboxylate
PubChem CID10643438
Molecular FormulaC23H25NO4
Molecular Weight379.46 g/mol
Exact Mass379.18
IUPAC Namemethyl (3aS,7aS)-2-benzyl-4-hydroxy-7-oxo-4-phenyl-3,5,6,7a-tetrahydro-1H-isoindole-3a-carboxylate
SMILESCOC(=O)[C@]12CN(Cc3ccccc3)C[C@H]1C(=O)CCC2(O)c1ccccc1
InChIInChI=1S/C23H25NO4/c1-28-21(26)22-16-24(14-17-8-4-2-5-9-17)15-19(22)20(25)12-13-23(22,27)18-10-6-3-7-11-18/h2-11,19,27H,12-16H2,1H3/t19-,22-,23?/m0/s1
InChIKeyPTPHSSFUJFYWII-ZKZAAWJASA-N
XLogP2.53
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (3aS,7aS)-2-benzyl-4-hydroxy-7-oxo-4-phenyl-3,5,6,7a-tetrahydro-1H-isoindole-3a-carboxylate 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

methyl (1R,5S)-3-benzyl-3-azabicyclo[3.2.0]heptane-1-carboxylate
CID 129499579
methyl (3S,4S)-1-benzyl-3,4-dimethylpyrrolidine-3-carboxylate
CID 135055291
methyl (2S,6R)-4-benzyl-4-azatricyclo[5.4.0.02,6]undeca-1(11),7,9-triene-2-carboxylate
CID 57227424
methyl (3S,4S)-1,3-dibenzyl-4-methylpyrrolidine-3-carboxylate
CID 101214366
methyl (3aR,6aR)-5-benzyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate
CID 172908460
methyl 4-amino-1-benzylpiperidine-4-carboxylate
CID 3044632
ethane;methyl 1-benzyl-4-oxopiperidine-3-carboxylate
CID 142959894
1-benzyl-3-hydroxypiperidine-3-carboxylic acid;methane;methyl 1-benzyl-3-hydroxypiperidine-3-carboxylate
CID 158643685
methyl 1-(4-benzylpiperazin-1-yl)cyclopropane-1-carboxylate
CID 164519909
methyl (3S)-1-benzyl-5,5-difluoropiperidine-3-carboxylate
CID 97357046
methyl 2-(1-benzyl-4-hydroxypiperidin-4-yl)butanoate
CID 62394914
methyl 3-(aminomethyl)-1-benzylpyrrolidine-3-carboxylate
CID 67228894

Frequently Asked Questions

What is the IUPAC name of methyl (3aS,7aS)-2-benzyl-4-hydroxy-7-oxo-4-phenyl-3,5,6,7a-tetrahydro-1H-isoindole-3a-carboxylate?
The IUPAC name of methyl (3aS,7aS)-2-benzyl-4-hydroxy-7-oxo-4-phenyl-3,5,6,7a-tetrahydro-1H-isoindole-3a-carboxylate (CID 10643438) is methyl (3aS,7aS)-2-benzyl-4-hydroxy-7-oxo-4-phenyl-3,5,6,7a-tetrahydro-1H-isoindole-3a-carboxylate.
What is the SMILES notation for methyl (3aS,7aS)-2-benzyl-4-hydroxy-7-oxo-4-phenyl-3,5,6,7a-tetrahydro-1H-isoindole-3a-carboxylate?
The canonical SMILES for methyl (3aS,7aS)-2-benzyl-4-hydroxy-7-oxo-4-phenyl-3,5,6,7a-tetrahydro-1H-isoindole-3a-carboxylate is COC(=O)[C@]12CN(Cc3ccccc3)C[C@H]1C(=O)CCC2(O)c1ccccc1.
What is the InChIKey of methyl (3aS,7aS)-2-benzyl-4-hydroxy-7-oxo-4-phenyl-3,5,6,7a-tetrahydro-1H-isoindole-3a-carboxylate?
The InChIKey is PTPHSSFUJFYWII-ZKZAAWJASA-N. The full InChI is InChI=1S/C23H25NO4/c1-28-21(26)22-16-24(14-17-8-4-2-5-9-17)15-19(22)20(25)12-13-23(22,27)18-10-6-3-7-11-18/h2-11,19,27H,12-16H2,1H3/t19-,22-,23?/m0/s1.
What are the key properties of methyl (3aS,7aS)-2-benzyl-4-hydroxy-7-oxo-4-phenyl-3,5,6,7a-tetrahydro-1H-isoindole-3a-carboxylate?
methyl (3aS,7aS)-2-benzyl-4-hydroxy-7-oxo-4-phenyl-3,5,6,7a-tetrahydro-1H-isoindole-3a-carboxylate has a molecular weight of 379.46 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aS,7aS)-2-benzyl-4-hydroxy-7-oxo-4-phenyl-3,5,6,7a-tetrahydro-1H-isoindole-3a-carboxylate is sourced from PubChem (CID 10643438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).