diethyl (3R,4R)-1-benzyl-3-hydroxy-2-oxo-1,8-diazaspiro[4.5]decane-4,8-dicarboxylate

C21H28N2O6 — CID 134786693

IUPACdiethyl (3R,4R)-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)CC2
InChIInChI=1S/C21H28N2O6/c1-3-28-19(26)16-17(24)18(25)23(14-15-8-6-5-7-9-15)21(16)10-12-22(13-11-21)20(27)29-4-2/h5-9,16-17,24H,3-4,10-14H2,1-2H3/t16-,17-/m1/s1
InChIKeyUITVQLKOMGXNHQ-IAGOWNOFSA-N
MW404.46 g/mol
LogP1.56
Rot. Bonds5

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

diethyl (3R,4R)-1-benzyl-3-hydroxy-2-oxo-1,8-diazaspiro[4.5]decane-4,8-dicarboxylate (PubChem CID 134786693) has the molecular formula C21H28N2O6 and a molecular weight of 404.46 g/mol. Its IUPAC name is diethyl (3R,4R)-1-benzyl-3-hydroxy-2-oxo-1,8-diazaspiro[4.5]decane-4,8-dicarboxylate.

Molecular Properties

Compound Namediethyl (3R,4R)-1-benzyl-3-hydroxy-2-oxo-1,8-diazaspiro[4.5]decane-4,8-dicarboxylate
PubChem CID134786693
Molecular FormulaC21H28N2O6
Molecular Weight404.46 g/mol
Exact Mass404.19
IUPAC Namediethyl (3R,4R)-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)CC2
InChIInChI=1S/C21H28N2O6/c1-3-28-19(26)16-17(24)18(25)23(14-15-8-6-5-7-9-15)21(16)10-12-22(13-11-21)20(27)29-4-2/h5-9,16-17,24H,3-4,10-14H2,1-2H3/t16-,17-/m1/s1
InChIKeyUITVQLKOMGXNHQ-IAGOWNOFSA-N
XLogP1.56
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.46
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of diethyl (3R,4R)-1-benzyl-3-hydroxy-2-oxo-1,8-diazaspiro[4.5]decane-4,8-dicarboxylate?
The IUPAC name of diethyl (3R,4R)-1-benzyl-3-hydroxy-2-oxo-1,8-diazaspiro[4.5]decane-4,8-dicarboxylate (CID 134786693) is diethyl (3R,4R)-1-benzyl-3-hydroxy-2-oxo-1,8-diazaspiro[4.5]decane-4,8-dicarboxylate.
What is the SMILES notation for diethyl (3R,4R)-1-benzyl-3-hydroxy-2-oxo-1,8-diazaspiro[4.5]decane-4,8-dicarboxylate?
The canonical SMILES for diethyl (3R,4R)-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)CC2.
What is the InChIKey of diethyl (3R,4R)-1-benzyl-3-hydroxy-2-oxo-1,8-diazaspiro[4.5]decane-4,8-dicarboxylate?
The InChIKey is UITVQLKOMGXNHQ-IAGOWNOFSA-N. The full InChI is InChI=1S/C21H28N2O6/c1-3-28-19(26)16-17(24)18(25)23(14-15-8-6-5-7-9-15)21(16)10-12-22(13-11-21)20(27)29-4-2/h5-9,16-17,24H,3-4,10-14H2,1-2H3/t16-,17-/m1/s1.
What are the key properties of diethyl (3R,4R)-1-benzyl-3-hydroxy-2-oxo-1,8-diazaspiro[4.5]decane-4,8-dicarboxylate?
diethyl (3R,4R)-1-benzyl-3-hydroxy-2-oxo-1,8-diazaspiro[4.5]decane-4,8-dicarboxylate has a molecular weight of 404.46 g/mol, XLogP of 1.56, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (3R,4R)-1-benzyl-3-hydroxy-2-oxo-1,8-diazaspiro[4.5]decane-4,8-dicarboxylate is sourced from PubChem (CID 134786693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).