N-[(3aR,4R,7R,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(3-methylphenoxy)acetamide

C17H16N2O5 — CID 98221866

IUPACN-[(3aR,4R,7R,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(3-methylphenoxy)acetamide
SMILESCc1cccc(OCC(=O)NN2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@H]3O2)c1
InChIInChI=1S/C17H16N2O5/c1-9-3-2-4-10(7-9)23-8-13(20)18-19-16(21)14-11-5-6-12(24-11)15(14)17(19)22/h2-7,11-12,14-15H,8H2,1H3,(H,18,20)/t11-,12-,14-,15+/m1/s1
InChIKeyARPUQGRHGQAJPR-GBOPCIDUSA-N
MW328.32 g/mol
LogP0.34
Rot. Bonds4

About N-[(3aR,4R,7R,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(3-methylphenoxy)acetamide

N-[(3aR,4R,7R,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(3-methylphenoxy)acetamide (PubChem CID 98221866) has the molecular formula C17H16N2O5 and a molecular weight of 328.32 g/mol. Its IUPAC name is N-[(3aR,4R,7R,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(3-methylphenoxy)acetamide.

Molecular Properties

Compound NameN-[(3aR,4R,7R,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(3-methylphenoxy)acetamide
PubChem CID98221866
Molecular FormulaC17H16N2O5
Molecular Weight328.32 g/mol
Exact Mass328.11
IUPAC NameN-[(3aR,4R,7R,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(3-methylphenoxy)acetamide
SMILESCc1cccc(OCC(=O)NN2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@H]3O2)c1
InChIInChI=1S/C17H16N2O5/c1-9-3-2-4-10(7-9)23-8-13(20)18-19-16(21)14-11-5-6-12(24-11)15(14)17(19)22/h2-7,11-12,14-15H,8H2,1H3,(H,18,20)/t11-,12-,14-,15+/m1/s1
InChIKeyARPUQGRHGQAJPR-GBOPCIDUSA-N
XLogP0.34
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[(3aR,4R,7R,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(3-methylphenoxy)acetamide with MolForge

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Related Compounds

N-methyl-2-(3-methylphenoxy)acetamide
CID 15943355
2-(3,4-dimethylphenoxy)-N-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetamide
CID 56807275
2-(3-methylphenoxy)-N-(3-methylphenyl)acetamide
CID 2787094
methyl 3-[2-[2-(3-methylphenoxy)acetyl]hydrazinyl]-3-oxopropanoate
CID 28638195
2-ethoxy-N'-[2-(3-methylphenoxy)acetyl]acetohydrazide
CID 17140856
2-(3-methylphenoxy)-N-(1-methylpiperidin-4-yl)acetamide
CID 47114454
(3aR,4S,7S,7aR)-2-(3-methylphenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 98049228
3-methyl-N'-[2-(3-methylphenoxy)acetyl]benzohydrazide
CID 732321
2-(3-methylphenoxy)-N-[3-(3-methylphenoxy)propyl]acetamide
CID 24533364
2-(4-chloro-3-methylphenoxy)-N-[(1R,2S,6S,7R)-3,5-dioxo-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetamide
CID 23306743
2-(3-methylphenoxy)-N-[(1R)-1-(4-methylphenyl)ethyl]acetamide
CID 99132930
N-(4-hydroxycyclohexyl)-2-(3-methylphenoxy)acetamide
CID 17453727

Frequently Asked Questions

What is the IUPAC name of N-[(3aR,4R,7R,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(3-methylphenoxy)acetamide?
The IUPAC name of N-[(3aR,4R,7R,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(3-methylphenoxy)acetamide (CID 98221866) is N-[(3aR,4R,7R,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(3-methylphenoxy)acetamide.
What is the SMILES notation for N-[(3aR,4R,7R,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(3-methylphenoxy)acetamide?
The canonical SMILES for N-[(3aR,4R,7R,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(3-methylphenoxy)acetamide is Cc1cccc(OCC(=O)NN2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@H]3O2)c1.
What is the InChIKey of N-[(3aR,4R,7R,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(3-methylphenoxy)acetamide?
The InChIKey is ARPUQGRHGQAJPR-GBOPCIDUSA-N. The full InChI is InChI=1S/C17H16N2O5/c1-9-3-2-4-10(7-9)23-8-13(20)18-19-16(21)14-11-5-6-12(24-11)15(14)17(19)22/h2-7,11-12,14-15H,8H2,1H3,(H,18,20)/t11-,12-,14-,15+/m1/s1.
What are the key properties of N-[(3aR,4R,7R,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(3-methylphenoxy)acetamide?
N-[(3aR,4R,7R,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(3-methylphenoxy)acetamide has a molecular weight of 328.32 g/mol, XLogP of 0.34, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aR,4R,7R,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(3-methylphenoxy)acetamide is sourced from PubChem (CID 98221866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).