2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-phenylmethoxyacetamide

C17H18N2O4 — CID 32577424

IUPAC2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-phenylmethoxyacetamide
SMILESO=C(CN1C(=O)[C@H]2CC=CC[C@H]2C1=O)NOCc1ccccc1
InChIInChI=1S/C17H18N2O4/c20-15(18-23-11-12-6-2-1-3-7-12)10-19-16(21)13-8-4-5-9-14(13)17(19)22/h1-7,13-14H,8-11H2,(H,18,20)/t13-,14+
InChIKeyLUCPJZNTDFUTBS-OKILXGFUSA-N
MW314.34 g/mol
LogP1.19
Rot. Bonds5

About 2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-phenylmethoxyacetamide

2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-phenylmethoxyacetamide (PubChem CID 32577424) has the molecular formula C17H18N2O4 and a molecular weight of 314.34 g/mol. Its IUPAC name is 2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-phenylmethoxyacetamide.

Molecular Properties

Compound Name2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-phenylmethoxyacetamide
PubChem CID32577424
Molecular FormulaC17H18N2O4
Molecular Weight314.34 g/mol
Exact Mass314.13
IUPAC Name2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-phenylmethoxyacetamide
SMILESO=C(CN1C(=O)[C@H]2CC=CC[C@H]2C1=O)NOCc1ccccc1
InChIInChI=1S/C17H18N2O4/c20-15(18-23-11-12-6-2-1-3-7-12)10-19-16(21)13-8-4-5-9-14(13)17(19)22/h1-7,13-14H,8-11H2,(H,18,20)/t13-,14+
InChIKeyLUCPJZNTDFUTBS-OKILXGFUSA-N
XLogP1.19
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-phenylmethoxyacetamide
CID 92825814
2-(2,5-dioxoimidazolidin-1-yl)-N-phenylmethoxyacetamide
CID 60668288
2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(2S)-4-phenylbutan-2-yl]acetamide
CID 7917605
2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-phenylphenyl)acetamide
CID 7831659
2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-hydroxyphenyl)acetamide
CID 51531541
2-(4-hydroxypiperidin-1-yl)-N-phenylmethoxyacetamide
CID 110881841
(3aS,7aR)-2-benzyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 795274
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate
CID 11928577
2-(3-oxo-1,4-benzoxazin-4-yl)-N-phenylmethoxyacetamide
CID 51072486
2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-phenoxyphenyl)acetamide
CID 7952314
2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-phenyldiazenylphenyl)acetamide
CID 7952694
2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(3-phenylprop-2-ynyl)acetamide
CID 24615515

Frequently Asked Questions

What is the IUPAC name of 2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-phenylmethoxyacetamide?
The IUPAC name of 2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-phenylmethoxyacetamide (CID 32577424) is 2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-phenylmethoxyacetamide.
What is the SMILES notation for 2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-phenylmethoxyacetamide?
The canonical SMILES for 2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-phenylmethoxyacetamide is O=C(CN1C(=O)[C@H]2CC=CC[C@H]2C1=O)NOCc1ccccc1.
What is the InChIKey of 2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-phenylmethoxyacetamide?
The InChIKey is LUCPJZNTDFUTBS-OKILXGFUSA-N. The full InChI is InChI=1S/C17H18N2O4/c20-15(18-23-11-12-6-2-1-3-7-12)10-19-16(21)13-8-4-5-9-14(13)17(19)22/h1-7,13-14H,8-11H2,(H,18,20)/t13-,14+.
What are the key properties of 2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-phenylmethoxyacetamide?
2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-phenylmethoxyacetamide has a molecular weight of 314.34 g/mol, XLogP of 1.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-phenylmethoxyacetamide is sourced from PubChem (CID 32577424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).