8-O-(2,2-dimethylpropyl) 4-O-ethyl (3R,4S)-1-benzyl-3-hydroxy-2-oxo-1,8-diazaspiro[4.5]decane-4,8-dicarboxylate

C24H34N2O6 — CID 134786805

IUPAC8-O-(2,2-dimethylpropyl) 4-O-ethyl (3R,4S)-1-benzyl-3-hydroxy-2-oxo-1,8-diazaspiro[4.5]decane-4,8-dicarboxylate
SMILESCCOC(=O)[C@@H]1[C@@H](O)C(=O)N(Cc2ccccc2)C12CCN(C(=O)OCC(C)(C)C)CC2
InChIInChI=1S/C24H34N2O6/c1-5-31-21(29)18-19(27)20(28)26(15-17-9-7-6-8-10-17)24(18)11-13-25(14-12-24)22(30)32-16-23(2,3)4/h6-10,18-19,27H,5,11-16H2,1-4H3/t18-,19+/m0/s1
InChIKeyIFWRZIWXOHVCJE-RBUKOAKNSA-N
MW446.54 g/mol
LogP2.59
Rot. Bonds5

About 8-O-(2,2-dimethylpropyl) 4-O-ethyl (3R,4S)-1-benzyl-3-hydroxy-2-oxo-1,8-diazaspiro[4.5]decane-4,8-dicarboxylate

8-O-(2,2-dimethylpropyl) 4-O-ethyl (3R,4S)-1-benzyl-3-hydroxy-2-oxo-1,8-diazaspiro[4.5]decane-4,8-dicarboxylate (PubChem CID 134786805) has the molecular formula C24H34N2O6 and a molecular weight of 446.54 g/mol. Its IUPAC name is 8-O-(2,2-dimethylpropyl) 4-O-ethyl (3R,4S)-1-benzyl-3-hydroxy-2-oxo-1,8-diazaspiro[4.5]decane-4,8-dicarboxylate.

Molecular Properties

Compound Name8-O-(2,2-dimethylpropyl) 4-O-ethyl (3R,4S)-1-benzyl-3-hydroxy-2-oxo-1,8-diazaspiro[4.5]decane-4,8-dicarboxylate
PubChem CID134786805
Molecular FormulaC24H34N2O6
Molecular Weight446.54 g/mol
Exact Mass446.24
IUPAC Name8-O-(2,2-dimethylpropyl) 4-O-ethyl (3R,4S)-1-benzyl-3-hydroxy-2-oxo-1,8-diazaspiro[4.5]decane-4,8-dicarboxylate
SMILESCCOC(=O)[C@@H]1[C@@H](O)C(=O)N(Cc2ccccc2)C12CCN(C(=O)OCC(C)(C)C)CC2
InChIInChI=1S/C24H34N2O6/c1-5-31-21(29)18-19(27)20(28)26(15-17-9-7-6-8-10-17)24(18)11-13-25(14-12-24)22(30)32-16-23(2,3)4/h6-10,18-19,27H,5,11-16H2,1-4H3/t18-,19+/m0/s1
InChIKeyIFWRZIWXOHVCJE-RBUKOAKNSA-N
XLogP2.59
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.54
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-O-(2,2-dimethylpropyl) 4-O-ethyl (3R,4S)-1-benzyl-3-hydroxy-2-oxo-1,8-diazaspiro[4.5]decane-4,8-dicarboxylate?
The IUPAC name of 8-O-(2,2-dimethylpropyl) 4-O-ethyl (3R,4S)-1-benzyl-3-hydroxy-2-oxo-1,8-diazaspiro[4.5]decane-4,8-dicarboxylate (CID 134786805) is 8-O-(2,2-dimethylpropyl) 4-O-ethyl (3R,4S)-1-benzyl-3-hydroxy-2-oxo-1,8-diazaspiro[4.5]decane-4,8-dicarboxylate.
What is the SMILES notation for 8-O-(2,2-dimethylpropyl) 4-O-ethyl (3R,4S)-1-benzyl-3-hydroxy-2-oxo-1,8-diazaspiro[4.5]decane-4,8-dicarboxylate?
The canonical SMILES for 8-O-(2,2-dimethylpropyl) 4-O-ethyl (3R,4S)-1-benzyl-3-hydroxy-2-oxo-1,8-diazaspiro[4.5]decane-4,8-dicarboxylate is CCOC(=O)[C@@H]1[C@@H](O)C(=O)N(Cc2ccccc2)C12CCN(C(=O)OCC(C)(C)C)CC2.
What is the InChIKey of 8-O-(2,2-dimethylpropyl) 4-O-ethyl (3R,4S)-1-benzyl-3-hydroxy-2-oxo-1,8-diazaspiro[4.5]decane-4,8-dicarboxylate?
The InChIKey is IFWRZIWXOHVCJE-RBUKOAKNSA-N. The full InChI is InChI=1S/C24H34N2O6/c1-5-31-21(29)18-19(27)20(28)26(15-17-9-7-6-8-10-17)24(18)11-13-25(14-12-24)22(30)32-16-23(2,3)4/h6-10,18-19,27H,5,11-16H2,1-4H3/t18-,19+/m0/s1.
What are the key properties of 8-O-(2,2-dimethylpropyl) 4-O-ethyl (3R,4S)-1-benzyl-3-hydroxy-2-oxo-1,8-diazaspiro[4.5]decane-4,8-dicarboxylate?
8-O-(2,2-dimethylpropyl) 4-O-ethyl (3R,4S)-1-benzyl-3-hydroxy-2-oxo-1,8-diazaspiro[4.5]decane-4,8-dicarboxylate has a molecular weight of 446.54 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-O-(2,2-dimethylpropyl) 4-O-ethyl (3R,4S)-1-benzyl-3-hydroxy-2-oxo-1,8-diazaspiro[4.5]decane-4,8-dicarboxylate is sourced from PubChem (CID 134786805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).