(6-deuterio-2-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-5-yl) 4-(methylamino)-4-oxobutanoate

C14H18N2O6 — CID 162704942

IUPAC(6-deuterio-2-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-5-yl) 4-(methylamino)-4-oxobutanoate
SMILES[2H]C1C(OC(=O)CCC(=O)NC)C2OC1C1C(=O)N(C)C(=O)C21
InChIInChI=1S/C14H18N2O6/c1-15-8(17)3-4-9(18)21-7-5-6-10-11(12(7)22-6)14(20)16(2)13(10)19/h6-7,10-12H,3-5H2,1-2H3,(H,15,17)/i5D
InChIKeyIQTFYIDCQBUTGL-UICOGKGYSA-N
MW311.31 g/mol
LogP-1.17
Rot. Bonds4

About (6-deuterio-2-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-5-yl) 4-(methylamino)-4-oxobutanoate

(6-deuterio-2-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-5-yl) 4-(methylamino)-4-oxobutanoate (PubChem CID 162704942) has the molecular formula C14H18N2O6 and a molecular weight of 311.31 g/mol. Its IUPAC name is (6-deuterio-2-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-5-yl) 4-(methylamino)-4-oxobutanoate.

Molecular Properties

Compound Name(6-deuterio-2-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-5-yl) 4-(methylamino)-4-oxobutanoate
PubChem CID162704942
Molecular FormulaC14H18N2O6
Molecular Weight311.31 g/mol
Exact Mass311.12
IUPAC Name(6-deuterio-2-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-5-yl) 4-(methylamino)-4-oxobutanoate
SMILES[2H]C1C(OC(=O)CCC(=O)NC)C2OC1C1C(=O)N(C)C(=O)C21
InChIInChI=1S/C14H18N2O6/c1-15-8(17)3-4-9(18)21-7-5-6-10-11(12(7)22-6)14(20)16(2)13(10)19/h6-7,10-12H,3-5H2,1-2H3,(H,15,17)/i5D
InChIKeyIQTFYIDCQBUTGL-UICOGKGYSA-N
XLogP-1.17
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.31
LogP ≤ 5-1.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6-deuterio-2-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-5-yl) 4-(methylamino)-4-oxobutanoate?
The IUPAC name of (6-deuterio-2-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-5-yl) 4-(methylamino)-4-oxobutanoate (CID 162704942) is (6-deuterio-2-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-5-yl) 4-(methylamino)-4-oxobutanoate.
What is the SMILES notation for (6-deuterio-2-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-5-yl) 4-(methylamino)-4-oxobutanoate?
The canonical SMILES for (6-deuterio-2-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-5-yl) 4-(methylamino)-4-oxobutanoate is [2H]C1C(OC(=O)CCC(=O)NC)C2OC1C1C(=O)N(C)C(=O)C21.
What is the InChIKey of (6-deuterio-2-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-5-yl) 4-(methylamino)-4-oxobutanoate?
The InChIKey is IQTFYIDCQBUTGL-UICOGKGYSA-N. The full InChI is InChI=1S/C14H18N2O6/c1-15-8(17)3-4-9(18)21-7-5-6-10-11(12(7)22-6)14(20)16(2)13(10)19/h6-7,10-12H,3-5H2,1-2H3,(H,15,17)/i5D.
What are the key properties of (6-deuterio-2-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-5-yl) 4-(methylamino)-4-oxobutanoate?
(6-deuterio-2-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-5-yl) 4-(methylamino)-4-oxobutanoate has a molecular weight of 311.31 g/mol, XLogP of -1.17, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-deuterio-2-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-5-yl) 4-(methylamino)-4-oxobutanoate is sourced from PubChem (CID 162704942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).