dimethyl 2-[(2,6-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-5-yl)methyl]propanedioate

C16H21NO6 — CID 23244128

IUPACdimethyl 2-[(2,6-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-5-yl)methyl]propanedioate
SMILESCOC(=O)C(CC1=C(C)CC2C(=O)N(C)C(=O)C2C1)C(=O)OC
InChIInChI=1S/C16H21NO6/c1-8-5-10-11(14(19)17(2)13(10)18)6-9(8)7-12(15(20)22-3)16(21)23-4/h10-12H,5-7H2,1-4H3
InChIKeyMAJCHFUBFWBMJT-UHFFFAOYSA-N
MW323.35 g/mol
LogP0.68
Rot. Bonds4

About dimethyl 2-[(2,6-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-5-yl)methyl]propanedioate

dimethyl 2-[(2,6-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-5-yl)methyl]propanedioate (PubChem CID 23244128) has the molecular formula C16H21NO6 and a molecular weight of 323.35 g/mol. Its IUPAC name is dimethyl 2-[(2,6-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-5-yl)methyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(2,6-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-5-yl)methyl]propanedioate
PubChem CID23244128
Molecular FormulaC16H21NO6
Molecular Weight323.35 g/mol
Exact Mass323.14
IUPAC Namedimethyl 2-[(2,6-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-5-yl)methyl]propanedioate
SMILESCOC(=O)C(CC1=C(C)CC2C(=O)N(C)C(=O)C2C1)C(=O)OC
InChIInChI=1S/C16H21NO6/c1-8-5-10-11(14(19)17(2)13(10)18)6-9(8)7-12(15(20)22-3)16(21)23-4/h10-12H,5-7H2,1-4H3
InChIKeyMAJCHFUBFWBMJT-UHFFFAOYSA-N
XLogP0.68
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 50.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze dimethyl 2-[(2,6-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-5-yl)methyl]propanedioate with MolForge

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Related Compounds

methyl 2-methyl-2-[(1R,4S)-4-[(3S)-1-methyl-2,5-dioxopyrrolidin-3-yl]cyclohex-2-en-1-yl]propanoate
CID 15429945
dimethyl (3aS,10aS,10bR)-2-ethyl-5,6-dimethyl-1,3-dioxo-3a,4,8,10,10a,10b-hexahydrocyclohepta[e]isoindole-9,9-dicarboxylate
CID 135013714
dimethyl (3aR,9aS)-2-methyl-1,3-dioxo-3a,4,5,8,9,9a-hexahydrobenzo[f]isoindole-6,7-dicarboxylate
CID 168340586
dimethyl (3aR,8S,8aS)-2-methyl-1,3-dioxo-8-triethylsilyl-3a,4,5,7,8,8a-hexahydrocyclopenta[f]isoindole-6,6-dicarboxylate
CID 11812141
dimethyl (3E)-9-methylidene-12,13-dioxo-1-azabicyclo[8.2.1]tridec-3-ene-6,6-dicarboxylate
CID 11727397
methyl 2-methyl-2-[(1S,4R)-4-[(3S)-1-methyl-2,5-dioxopyrrolidin-3-yl]cyclohex-2-en-1-yl]propanoate
CID 15429947
dimethyl (3E,10S)-9-methylidene-12,13-dioxo-1-azabicyclo[8.2.1]tridec-3-ene-6,6-dicarboxylate
CID 100985969
methyl 2,2-bis[[(3aR,7aS)-2,6-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-5-yl]methyl]-3-oxobutanoate
CID 102371760
methyl 2-[[(3aS,7aR)-2,6-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-5-yl]methyl]-2-[[(3aR,7aS)-2,6-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-5-yl]methyl]-3-oxobutanoate
CID 102371761
tetramethyl (3aS,4S,9aR)-2-methyl-1,3-dioxo-4-triethylsilyl-3a,4,5,8,9,9a-hexahydrobenzo[f]isoindole-6,6,7,7-tetracarboxylate
CID 102573011

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(2,6-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-5-yl)methyl]propanedioate?
The IUPAC name of dimethyl 2-[(2,6-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-5-yl)methyl]propanedioate (CID 23244128) is dimethyl 2-[(2,6-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-5-yl)methyl]propanedioate.
What is the SMILES notation for dimethyl 2-[(2,6-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-5-yl)methyl]propanedioate?
The canonical SMILES for dimethyl 2-[(2,6-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-5-yl)methyl]propanedioate is COC(=O)C(CC1=C(C)CC2C(=O)N(C)C(=O)C2C1)C(=O)OC.
What is the InChIKey of dimethyl 2-[(2,6-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-5-yl)methyl]propanedioate?
The InChIKey is MAJCHFUBFWBMJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO6/c1-8-5-10-11(14(19)17(2)13(10)18)6-9(8)7-12(15(20)22-3)16(21)23-4/h10-12H,5-7H2,1-4H3.
What are the key properties of dimethyl 2-[(2,6-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-5-yl)methyl]propanedioate?
dimethyl 2-[(2,6-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-5-yl)methyl]propanedioate has a molecular weight of 323.35 g/mol, XLogP of 0.68, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(2,6-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-5-yl)methyl]propanedioate is sourced from PubChem (CID 23244128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).