(2S)-N-[(3aR,4S,7S,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-2-(4-methylphenoxy)propanamide

C18H20N2O5 — CID 98230181

IUPAC(2S)-N-[(3aR,4S,7S,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-2-(4-methylphenoxy)propanamide
SMILESCc1ccc(O[C@@H](C)C(=O)NN2C(=O)[C@@H]3[C@@H](C2=O)[C@@H]2CC[C@@H]3O2)cc1
InChIInChI=1S/C18H20N2O5/c1-9-3-5-11(6-4-9)24-10(2)16(21)19-20-17(22)14-12-7-8-13(25-12)15(14)18(20)23/h3-6,10,12-15H,7-8H2,1-2H3,(H,19,21)/t10-,12-,13-,14-,15-/m0/s1
InChIKeyIYYYVSHYMOLPIA-PSWFKFNGSA-N
MW344.37 g/mol
LogP0.96
Rot. Bonds4

About (2S)-N-[(3aR,4S,7S,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-2-(4-methylphenoxy)propanamide

(2S)-N-[(3aR,4S,7S,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-2-(4-methylphenoxy)propanamide (PubChem CID 98230181) has the molecular formula C18H20N2O5 and a molecular weight of 344.37 g/mol. Its IUPAC name is (2S)-N-[(3aR,4S,7S,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-2-(4-methylphenoxy)propanamide.

Molecular Properties

Compound Name(2S)-N-[(3aR,4S,7S,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-2-(4-methylphenoxy)propanamide
PubChem CID98230181
Molecular FormulaC18H20N2O5
Molecular Weight344.37 g/mol
Exact Mass344.14
IUPAC Name(2S)-N-[(3aR,4S,7S,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-2-(4-methylphenoxy)propanamide
SMILESCc1ccc(O[C@@H](C)C(=O)NN2C(=O)[C@@H]3[C@@H](C2=O)[C@@H]2CC[C@@H]3O2)cc1
InChIInChI=1S/C18H20N2O5/c1-9-3-5-11(6-4-9)24-10(2)16(21)19-20-17(22)14-12-7-8-13(25-12)15(14)18(20)23/h3-6,10,12-15H,7-8H2,1-2H3,(H,19,21)/t10-,12-,13-,14-,15-/m0/s1
InChIKeyIYYYVSHYMOLPIA-PSWFKFNGSA-N
XLogP0.96
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S)-N-[(3aR,4S,7S,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-2-(4-methylphenoxy)propanamide with MolForge

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Related Compounds

(2R)-N-[(3aR,4S,7R,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-2-(3,4-dimethylphenoxy)propanamide
CID 27519450
(2S)-N-[(3aS,4S,7R,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-2-(3,5-dimethylphenoxy)propanamide
CID 27519445
(2S)-N-[(3aR,4R,7R,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-2-(3,5-dimethylphenoxy)propanamide
CID 98333226
(2R)-N-[(1S,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-2-(4-methylphenoxy)propanamide
CID 98332438
(2S)-N-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-2-(4-methylphenoxy)propanamide
CID 27802506
(2R)-2-(3,4-dimethylphenoxy)-N-[(1S,2S,6S,7S)-3,5-dioxo-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanamide
CID 98289460
(2S)-2-(3,4-dimethylphenoxy)-N-[(1S,2R,6S,7S)-3,5-dioxo-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanamide
CID 98289457
(2S)-2-(3,4-dimethylphenoxy)-N-[(1S,2S,6S,7S)-3,5-dioxo-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanamide
CID 98289459
(2S)-N-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-(3-methylphenoxy)propanamide
CID 40648820
N'-[2-(4-methylphenoxy)propanoyl]cyclopropanecarbohydrazide
CID 51165989
N-(4-methylcyclohexyl)-2-(4-methylphenoxy)propanamide
CID 42889091
(2R)-2-(4-methylphenoxy)-N-[[(2R)-oxolan-2-yl]methyl]propanamide
CID 837819

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3aR,4S,7S,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-2-(4-methylphenoxy)propanamide?
The IUPAC name of (2S)-N-[(3aR,4S,7S,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-2-(4-methylphenoxy)propanamide (CID 98230181) is (2S)-N-[(3aR,4S,7S,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-2-(4-methylphenoxy)propanamide.
What is the SMILES notation for (2S)-N-[(3aR,4S,7S,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-2-(4-methylphenoxy)propanamide?
The canonical SMILES for (2S)-N-[(3aR,4S,7S,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-2-(4-methylphenoxy)propanamide is Cc1ccc(O[C@@H](C)C(=O)NN2C(=O)[C@@H]3[C@@H](C2=O)[C@@H]2CC[C@@H]3O2)cc1.
What is the InChIKey of (2S)-N-[(3aR,4S,7S,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-2-(4-methylphenoxy)propanamide?
The InChIKey is IYYYVSHYMOLPIA-PSWFKFNGSA-N. The full InChI is InChI=1S/C18H20N2O5/c1-9-3-5-11(6-4-9)24-10(2)16(21)19-20-17(22)14-12-7-8-13(25-12)15(14)18(20)23/h3-6,10,12-15H,7-8H2,1-2H3,(H,19,21)/t10-,12-,13-,14-,15-/m0/s1.
What are the key properties of (2S)-N-[(3aR,4S,7S,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-2-(4-methylphenoxy)propanamide?
(2S)-N-[(3aR,4S,7S,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-2-(4-methylphenoxy)propanamide has a molecular weight of 344.37 g/mol, XLogP of 0.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3aR,4S,7S,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-2-(4-methylphenoxy)propanamide is sourced from PubChem (CID 98230181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).