bis[(2S)-2-methylbutyl] 3,6-dioxo-2,5-diazabicyclo[2.2.2]octane-1,4-dicarboxylate

C18H28N2O6 — CID 15473116

IUPACbis[(2S)-2-methylbutyl] 3,6-dioxo-2,5-diazabicyclo[2.2.2]octane-1,4-dicarboxylate
SMILESCC[C@H](C)COC(=O)C12CCC(C(=O)OC[C@@H](C)CC)(NC1=O)C(=O)N2
InChIInChI=1S/C18H28N2O6/c1-5-11(3)9-25-15(23)17-7-8-18(14(22)19-17,20-13(17)21)16(24)26-10-12(4)6-2/h11-12H,5-10H2,1-4H3,(H,19,22)(H,20,21)/t11-,12-,17?,18?/m0/s1
InChIKeyHZYXVVJMRNDXEX-VCKYCXPWSA-N
MW368.43 g/mol
LogP0.68
Rot. Bonds8

About bis[(2S)-2-methylbutyl] 3,6-dioxo-2,5-diazabicyclo[2.2.2]octane-1,4-dicarboxylate

bis[(2S)-2-methylbutyl] 3,6-dioxo-2,5-diazabicyclo[2.2.2]octane-1,4-dicarboxylate (PubChem CID 15473116) has the molecular formula C18H28N2O6 and a molecular weight of 368.43 g/mol. Its IUPAC name is bis[(2S)-2-methylbutyl] 3,6-dioxo-2,5-diazabicyclo[2.2.2]octane-1,4-dicarboxylate.

Molecular Properties

Compound Namebis[(2S)-2-methylbutyl] 3,6-dioxo-2,5-diazabicyclo[2.2.2]octane-1,4-dicarboxylate
PubChem CID15473116
Molecular FormulaC18H28N2O6
Molecular Weight368.43 g/mol
Exact Mass368.19
IUPAC Namebis[(2S)-2-methylbutyl] 3,6-dioxo-2,5-diazabicyclo[2.2.2]octane-1,4-dicarboxylate
SMILESCC[C@H](C)COC(=O)C12CCC(C(=O)OC[C@@H](C)CC)(NC1=O)C(=O)N2
InChIInChI=1S/C18H28N2O6/c1-5-11(3)9-25-15(23)17-7-8-18(14(22)19-17,20-13(17)21)16(24)26-10-12(4)6-2/h11-12H,5-10H2,1-4H3,(H,19,22)(H,20,21)/t11-,12-,17?,18?/m0/s1
InChIKeyHZYXVVJMRNDXEX-VCKYCXPWSA-N
XLogP0.68
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis[(2S)-2-methylbutyl] 3,6-dioxo-2,5-diazabicyclo[2.2.2]octane-1,4-dicarboxylate?
The IUPAC name of bis[(2S)-2-methylbutyl] 3,6-dioxo-2,5-diazabicyclo[2.2.2]octane-1,4-dicarboxylate (CID 15473116) is bis[(2S)-2-methylbutyl] 3,6-dioxo-2,5-diazabicyclo[2.2.2]octane-1,4-dicarboxylate.
What is the SMILES notation for bis[(2S)-2-methylbutyl] 3,6-dioxo-2,5-diazabicyclo[2.2.2]octane-1,4-dicarboxylate?
The canonical SMILES for bis[(2S)-2-methylbutyl] 3,6-dioxo-2,5-diazabicyclo[2.2.2]octane-1,4-dicarboxylate is CC[C@H](C)COC(=O)C12CCC(C(=O)OC[C@@H](C)CC)(NC1=O)C(=O)N2.
What is the InChIKey of bis[(2S)-2-methylbutyl] 3,6-dioxo-2,5-diazabicyclo[2.2.2]octane-1,4-dicarboxylate?
The InChIKey is HZYXVVJMRNDXEX-VCKYCXPWSA-N. The full InChI is InChI=1S/C18H28N2O6/c1-5-11(3)9-25-15(23)17-7-8-18(14(22)19-17,20-13(17)21)16(24)26-10-12(4)6-2/h11-12H,5-10H2,1-4H3,(H,19,22)(H,20,21)/t11-,12-,17?,18?/m0/s1.
What are the key properties of bis[(2S)-2-methylbutyl] 3,6-dioxo-2,5-diazabicyclo[2.2.2]octane-1,4-dicarboxylate?
bis[(2S)-2-methylbutyl] 3,6-dioxo-2,5-diazabicyclo[2.2.2]octane-1,4-dicarboxylate has a molecular weight of 368.43 g/mol, XLogP of 0.68, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(2S)-2-methylbutyl] 3,6-dioxo-2,5-diazabicyclo[2.2.2]octane-1,4-dicarboxylate is sourced from PubChem (CID 15473116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).