ditert-butyl (3R,5S)-1,4-dioxo-3-propan-2-yl-2,6-diazaspiro[4.5]dec-8-ene-2,6-dicarboxylate

C21H32N2O6 — CID 25169696

IUPACditert-butyl (3R,5S)-1,4-dioxo-3-propan-2-yl-2,6-diazaspiro[4.5]dec-8-ene-2,6-dicarboxylate
SMILESCC(C)[C@@H]1C(=O)[C@@]2(CC=CCN2C(=O)OC(C)(C)C)C(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C21H32N2O6/c1-13(2)14-15(24)21(16(25)23(14)18(27)29-20(6,7)8)11-9-10-12-22(21)17(26)28-19(3,4)5/h9-10,13-14H,11-12H2,1-8H3/t14-,21+/m1/s1
InChIKeyLGICYXPOXGISMU-SZNDQCEHSA-N
MW408.50 g/mol
LogP3.29
Rot. Bonds1

About ditert-butyl (3R,5S)-1,4-dioxo-3-propan-2-yl-2,6-diazaspiro[4.5]dec-8-ene-2,6-dicarboxylate

ditert-butyl (3R,5S)-1,4-dioxo-3-propan-2-yl-2,6-diazaspiro[4.5]dec-8-ene-2,6-dicarboxylate (PubChem CID 25169696) has the molecular formula C21H32N2O6 and a molecular weight of 408.50 g/mol. Its IUPAC name is ditert-butyl (3R,5S)-1,4-dioxo-3-propan-2-yl-2,6-diazaspiro[4.5]dec-8-ene-2,6-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl (3R,5S)-1,4-dioxo-3-propan-2-yl-2,6-diazaspiro[4.5]dec-8-ene-2,6-dicarboxylate
PubChem CID25169696
Molecular FormulaC21H32N2O6
Molecular Weight408.50 g/mol
Exact Mass408.23
IUPAC Nameditert-butyl (3R,5S)-1,4-dioxo-3-propan-2-yl-2,6-diazaspiro[4.5]dec-8-ene-2,6-dicarboxylate
SMILESCC(C)[C@@H]1C(=O)[C@@]2(CC=CCN2C(=O)OC(C)(C)C)C(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C21H32N2O6/c1-13(2)14-15(24)21(16(25)23(14)18(27)29-20(6,7)8)11-9-10-12-22(21)17(26)28-19(3,4)5/h9-10,13-14H,11-12H2,1-8H3/t14-,21+/m1/s1
InChIKeyLGICYXPOXGISMU-SZNDQCEHSA-N
XLogP3.29
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 53.29
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'}

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Frequently Asked Questions

What is the IUPAC name of ditert-butyl (3R,5S)-1,4-dioxo-3-propan-2-yl-2,6-diazaspiro[4.5]dec-8-ene-2,6-dicarboxylate?
The IUPAC name of ditert-butyl (3R,5S)-1,4-dioxo-3-propan-2-yl-2,6-diazaspiro[4.5]dec-8-ene-2,6-dicarboxylate (CID 25169696) is ditert-butyl (3R,5S)-1,4-dioxo-3-propan-2-yl-2,6-diazaspiro[4.5]dec-8-ene-2,6-dicarboxylate.
What is the SMILES notation for ditert-butyl (3R,5S)-1,4-dioxo-3-propan-2-yl-2,6-diazaspiro[4.5]dec-8-ene-2,6-dicarboxylate?
The canonical SMILES for ditert-butyl (3R,5S)-1,4-dioxo-3-propan-2-yl-2,6-diazaspiro[4.5]dec-8-ene-2,6-dicarboxylate is CC(C)[C@@H]1C(=O)[C@@]2(CC=CCN2C(=O)OC(C)(C)C)C(=O)N1C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl (3R,5S)-1,4-dioxo-3-propan-2-yl-2,6-diazaspiro[4.5]dec-8-ene-2,6-dicarboxylate?
The InChIKey is LGICYXPOXGISMU-SZNDQCEHSA-N. The full InChI is InChI=1S/C21H32N2O6/c1-13(2)14-15(24)21(16(25)23(14)18(27)29-20(6,7)8)11-9-10-12-22(21)17(26)28-19(3,4)5/h9-10,13-14H,11-12H2,1-8H3/t14-,21+/m1/s1.
What are the key properties of ditert-butyl (3R,5S)-1,4-dioxo-3-propan-2-yl-2,6-diazaspiro[4.5]dec-8-ene-2,6-dicarboxylate?
ditert-butyl (3R,5S)-1,4-dioxo-3-propan-2-yl-2,6-diazaspiro[4.5]dec-8-ene-2,6-dicarboxylate has a molecular weight of 408.50 g/mol, XLogP of 3.29, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (3R,5S)-1,4-dioxo-3-propan-2-yl-2,6-diazaspiro[4.5]dec-8-ene-2,6-dicarboxylate is sourced from PubChem (CID 25169696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).