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

C21H28N2O6 — CID 134786686

IUPAC8-O-benzyl 4-O-ethyl (3R,4S)-3-methoxy-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4,8-dicarboxylate
SMILESCCOC(=O)[C@@H]1[C@@H](OC)C(=O)N(C)C12CCN(C(=O)OCc1ccccc1)CC2
InChIInChI=1S/C21H28N2O6/c1-4-28-19(25)16-17(27-3)18(24)22(2)21(16)10-12-23(13-11-21)20(26)29-14-15-8-6-5-7-9-15/h5-9,16-17H,4,10-14H2,1-3H3/t16-,17+/m0/s1
InChIKeyRUFVLKKOQYSBHJ-DLBZAZTESA-N
MW404.46 g/mol
LogP1.82
Rot. Bonds5

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

8-O-benzyl 4-O-ethyl (3R,4S)-3-methoxy-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4,8-dicarboxylate (PubChem CID 134786686) has the molecular formula C21H28N2O6 and a molecular weight of 404.46 g/mol. Its IUPAC name is 8-O-benzyl 4-O-ethyl (3R,4S)-3-methoxy-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4,8-dicarboxylate.

Molecular Properties

Compound Name8-O-benzyl 4-O-ethyl (3R,4S)-3-methoxy-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4,8-dicarboxylate
PubChem CID134786686
Molecular FormulaC21H28N2O6
Molecular Weight404.46 g/mol
Exact Mass404.19
IUPAC Name8-O-benzyl 4-O-ethyl (3R,4S)-3-methoxy-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4,8-dicarboxylate
SMILESCCOC(=O)[C@@H]1[C@@H](OC)C(=O)N(C)C12CCN(C(=O)OCc1ccccc1)CC2
InChIInChI=1S/C21H28N2O6/c1-4-28-19(25)16-17(27-3)18(24)22(2)21(16)10-12-23(13-11-21)20(26)29-14-15-8-6-5-7-9-15/h5-9,16-17H,4,10-14H2,1-3H3/t16-,17+/m0/s1
InChIKeyRUFVLKKOQYSBHJ-DLBZAZTESA-N
XLogP1.82
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.46
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-O-benzyl 4-O-ethyl (3R,4S)-3-methoxy-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4,8-dicarboxylate?
The IUPAC name of 8-O-benzyl 4-O-ethyl (3R,4S)-3-methoxy-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4,8-dicarboxylate (CID 134786686) is 8-O-benzyl 4-O-ethyl (3R,4S)-3-methoxy-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4,8-dicarboxylate.
What is the SMILES notation for 8-O-benzyl 4-O-ethyl (3R,4S)-3-methoxy-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4,8-dicarboxylate?
The canonical SMILES for 8-O-benzyl 4-O-ethyl (3R,4S)-3-methoxy-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4,8-dicarboxylate is CCOC(=O)[C@@H]1[C@@H](OC)C(=O)N(C)C12CCN(C(=O)OCc1ccccc1)CC2.
What is the InChIKey of 8-O-benzyl 4-O-ethyl (3R,4S)-3-methoxy-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4,8-dicarboxylate?
The InChIKey is RUFVLKKOQYSBHJ-DLBZAZTESA-N. The full InChI is InChI=1S/C21H28N2O6/c1-4-28-19(25)16-17(27-3)18(24)22(2)21(16)10-12-23(13-11-21)20(26)29-14-15-8-6-5-7-9-15/h5-9,16-17H,4,10-14H2,1-3H3/t16-,17+/m0/s1.
What are the key properties of 8-O-benzyl 4-O-ethyl (3R,4S)-3-methoxy-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4,8-dicarboxylate?
8-O-benzyl 4-O-ethyl (3R,4S)-3-methoxy-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4,8-dicarboxylate has a molecular weight of 404.46 g/mol, XLogP of 1.82, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-O-benzyl 4-O-ethyl (3R,4S)-3-methoxy-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4,8-dicarboxylate is sourced from PubChem (CID 134786686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).