methyl 2-[(3aS,5S,7aR)-1,3-dioxo-2-phenyl-3a,4,5,7a-tetrahydroisoindol-5-yl]acetate

C17H17NO4 — CID 102472593

IUPACmethyl 2-[(3aS,5S,7aR)-1,3-dioxo-2-phenyl-3a,4,5,7a-tetrahydroisoindol-5-yl]acetate
SMILESCOC(=O)C[C@H]1C=C[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]2C1
InChIInChI=1S/C17H17NO4/c1-22-15(19)10-11-7-8-13-14(9-11)17(21)18(16(13)20)12-5-3-2-4-6-12/h2-8,11,13-14H,9-10H2,1H3/t11-,13+,14-/m0/s1
InChIKeyLVQYZFHBRLYVAM-YUTCNCBUSA-N
MW299.33 g/mol
LogP1.93
Rot. Bonds3

About methyl 2-[(3aS,5S,7aR)-1,3-dioxo-2-phenyl-3a,4,5,7a-tetrahydroisoindol-5-yl]acetate

methyl 2-[(3aS,5S,7aR)-1,3-dioxo-2-phenyl-3a,4,5,7a-tetrahydroisoindol-5-yl]acetate (PubChem CID 102472593) has the molecular formula C17H17NO4 and a molecular weight of 299.33 g/mol. Its IUPAC name is methyl 2-[(3aS,5S,7aR)-1,3-dioxo-2-phenyl-3a,4,5,7a-tetrahydroisoindol-5-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3aS,5S,7aR)-1,3-dioxo-2-phenyl-3a,4,5,7a-tetrahydroisoindol-5-yl]acetate
PubChem CID102472593
Molecular FormulaC17H17NO4
Molecular Weight299.33 g/mol
Exact Mass299.12
IUPAC Namemethyl 2-[(3aS,5S,7aR)-1,3-dioxo-2-phenyl-3a,4,5,7a-tetrahydroisoindol-5-yl]acetate
SMILESCOC(=O)C[C@H]1C=C[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]2C1
InChIInChI=1S/C17H17NO4/c1-22-15(19)10-11-7-8-13-14(9-11)17(21)18(16(13)20)12-5-3-2-4-6-12/h2-8,11,13-14H,9-10H2,1H3/t11-,13+,14-/m0/s1
InChIKeyLVQYZFHBRLYVAM-YUTCNCBUSA-N
XLogP1.93
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze methyl 2-[(3aS,5S,7aR)-1,3-dioxo-2-phenyl-3a,4,5,7a-tetrahydroisoindol-5-yl]acetate with MolForge

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Related Compounds

methyl (2S)-2-[(3aS,5R,7aR)-1,3-dioxo-2-phenyl-3a,4,5,7a-tetrahydroisoindol-5-yl]-2-(1,3-dioxoisoindol-2-yl)acetate
CID 102472594
dimethyl 1,3-dioxo-2-phenyl-3a,4,5,6,7,8,9,9a-octahydrobenzo[f]isoindole-6,7-dicarboxylate
CID 12814576
ethane;4-phenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 91323879
methyl 3-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanyl-2-methylpropanoate
CID 66113773
methyl (1R,2R,6R,7R,8R,12R)-9,11-dioxo-10-phenyl-10,15-diazapentacyclo[5.5.2.12,6.02,6.08,12]pentadec-13-ene-15-carboxylate
CID 98156437
methyl 3-[(4R)-2,5-dioxo-1-phenylimidazolidin-4-yl]propanoate
CID 164674956
(3aS,5S,7aR)-5-(4-benzyl-3,5-dioxo-1,2,4-triazolidin-1-yl)-2-phenyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione
CID 14738262
(3aR,5S,6R,7aS)-5,6-dibromo-2-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 98120036
(3aS,5S,6S,7aR)-5,6-dibromo-2-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 11862907
methyl 2,4-dioxo-3-phenyl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate
CID 78211403
2-phenyl-5-propan-2-ylidene-3a,4,6,6a-tetrahydrocyclopenta[c]pyrrole-1,3-dione
CID 620418
5-acetyl-2-phenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 13220904

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3aS,5S,7aR)-1,3-dioxo-2-phenyl-3a,4,5,7a-tetrahydroisoindol-5-yl]acetate?
The IUPAC name of methyl 2-[(3aS,5S,7aR)-1,3-dioxo-2-phenyl-3a,4,5,7a-tetrahydroisoindol-5-yl]acetate (CID 102472593) is methyl 2-[(3aS,5S,7aR)-1,3-dioxo-2-phenyl-3a,4,5,7a-tetrahydroisoindol-5-yl]acetate.
What is the SMILES notation for methyl 2-[(3aS,5S,7aR)-1,3-dioxo-2-phenyl-3a,4,5,7a-tetrahydroisoindol-5-yl]acetate?
The canonical SMILES for methyl 2-[(3aS,5S,7aR)-1,3-dioxo-2-phenyl-3a,4,5,7a-tetrahydroisoindol-5-yl]acetate is COC(=O)C[C@H]1C=C[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]2C1.
What is the InChIKey of methyl 2-[(3aS,5S,7aR)-1,3-dioxo-2-phenyl-3a,4,5,7a-tetrahydroisoindol-5-yl]acetate?
The InChIKey is LVQYZFHBRLYVAM-YUTCNCBUSA-N. The full InChI is InChI=1S/C17H17NO4/c1-22-15(19)10-11-7-8-13-14(9-11)17(21)18(16(13)20)12-5-3-2-4-6-12/h2-8,11,13-14H,9-10H2,1H3/t11-,13+,14-/m0/s1.
What are the key properties of methyl 2-[(3aS,5S,7aR)-1,3-dioxo-2-phenyl-3a,4,5,7a-tetrahydroisoindol-5-yl]acetate?
methyl 2-[(3aS,5S,7aR)-1,3-dioxo-2-phenyl-3a,4,5,7a-tetrahydroisoindol-5-yl]acetate has a molecular weight of 299.33 g/mol, XLogP of 1.93, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3aS,5S,7aR)-1,3-dioxo-2-phenyl-3a,4,5,7a-tetrahydroisoindol-5-yl]acetate is sourced from PubChem (CID 102472593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).