[(1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] 2-methyl-3-[1-(2-methylpropanoyloxy)-2,5-dioxopyrrolidin-3-yl]propanoate

C21H24N2O8 — CID 137395391

IUPAC[(1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] 2-methyl-3-[1-(2-methylpropanoyloxy)-2,5-dioxopyrrolidin-3-yl]propanoate
SMILESCC(C)C(=O)ON1C(=O)CC(CC(C)C(=O)ON2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2C=C[C@H]3C2)C1=O
InChIInChI=1S/C21H24N2O8/c1-9(2)20(28)30-22-14(24)8-13(17(22)25)6-10(3)21(29)31-23-18(26)15-11-4-5-12(7-11)16(15)19(23)27/h4-5,9-13,15-16H,6-8H2,1-3H3/t10?,11-,12+,13?,15-,16+
InChIKeyVYKVBXZRPVLQQE-NKZIJUFSSA-N
MW432.43 g/mol
LogP0.77
Rot. Bonds6

About [(1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] 2-methyl-3-[1-(2-methylpropanoyloxy)-2,5-dioxopyrrolidin-3-yl]propanoate

[(1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] 2-methyl-3-[1-(2-methylpropanoyloxy)-2,5-dioxopyrrolidin-3-yl]propanoate (PubChem CID 137395391) has the molecular formula C21H24N2O8 and a molecular weight of 432.43 g/mol. Its IUPAC name is [(1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] 2-methyl-3-[1-(2-methylpropanoyloxy)-2,5-dioxopyrrolidin-3-yl]propanoate.

Molecular Properties

Compound Name[(1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] 2-methyl-3-[1-(2-methylpropanoyloxy)-2,5-dioxopyrrolidin-3-yl]propanoate
PubChem CID137395391
Molecular FormulaC21H24N2O8
Molecular Weight432.43 g/mol
Exact Mass432.15
IUPAC Name[(1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] 2-methyl-3-[1-(2-methylpropanoyloxy)-2,5-dioxopyrrolidin-3-yl]propanoate
SMILESCC(C)C(=O)ON1C(=O)CC(CC(C)C(=O)ON2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2C=C[C@H]3C2)C1=O
InChIInChI=1S/C21H24N2O8/c1-9(2)20(28)30-22-14(24)8-13(17(22)25)6-10(3)21(29)31-23-18(26)15-11-4-5-12(7-11)16(15)19(23)27/h4-5,9-13,15-16H,6-8H2,1-3H3/t10?,11-,12+,13?,15-,16+
InChIKeyVYKVBXZRPVLQQE-NKZIJUFSSA-N
XLogP0.77
TPSA127.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.43
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] 2-methyl-3-[1-(2-methylpropanoyloxy)-2,5-dioxopyrrolidin-3-yl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] 2-methyl-3-[1-(2-methylpropanoyloxy)-2,5-dioxopyrrolidin-3-yl]propanoate?
The IUPAC name of [(1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] 2-methyl-3-[1-(2-methylpropanoyloxy)-2,5-dioxopyrrolidin-3-yl]propanoate (CID 137395391) is [(1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] 2-methyl-3-[1-(2-methylpropanoyloxy)-2,5-dioxopyrrolidin-3-yl]propanoate.
What is the SMILES notation for [(1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] 2-methyl-3-[1-(2-methylpropanoyloxy)-2,5-dioxopyrrolidin-3-yl]propanoate?
The canonical SMILES for [(1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] 2-methyl-3-[1-(2-methylpropanoyloxy)-2,5-dioxopyrrolidin-3-yl]propanoate is CC(C)C(=O)ON1C(=O)CC(CC(C)C(=O)ON2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2C=C[C@H]3C2)C1=O.
What is the InChIKey of [(1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] 2-methyl-3-[1-(2-methylpropanoyloxy)-2,5-dioxopyrrolidin-3-yl]propanoate?
The InChIKey is VYKVBXZRPVLQQE-NKZIJUFSSA-N. The full InChI is InChI=1S/C21H24N2O8/c1-9(2)20(28)30-22-14(24)8-13(17(22)25)6-10(3)21(29)31-23-18(26)15-11-4-5-12(7-11)16(15)19(23)27/h4-5,9-13,15-16H,6-8H2,1-3H3/t10?,11-,12+,13?,15-,16+.
What are the key properties of [(1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] 2-methyl-3-[1-(2-methylpropanoyloxy)-2,5-dioxopyrrolidin-3-yl]propanoate?
[(1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] 2-methyl-3-[1-(2-methylpropanoyloxy)-2,5-dioxopyrrolidin-3-yl]propanoate has a molecular weight of 432.43 g/mol, XLogP of 0.77, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] 2-methyl-3-[1-(2-methylpropanoyloxy)-2,5-dioxopyrrolidin-3-yl]propanoate is sourced from PubChem (CID 137395391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).