9-O-benzyl 6-O-ethyl 6-(2-oxoethyl)-1,4-dioxa-9-azaspiro[4.5]decane-6,9-dicarboxylate

C20H25NO7 — CID 118960370

IUPAC9-O-benzyl 6-O-ethyl 6-(2-oxoethyl)-1,4-dioxa-9-azaspiro[4.5]decane-6,9-dicarboxylate
SMILESCCOC(=O)C1(CC=O)CCN(C(=O)OCc2ccccc2)CC12OCCO2
InChIInChI=1S/C20H25NO7/c1-2-25-17(23)19(9-11-22)8-10-21(15-20(19)27-12-13-28-20)18(24)26-14-16-6-4-3-5-7-16/h3-7,11H,2,8-10,12-15H2,1H3
InChIKeyDMLPKSCCRLJCEJ-UHFFFAOYSA-N
MW391.42 g/mol
LogP1.91
Rot. Bonds6

About 9-O-benzyl 6-O-ethyl 6-(2-oxoethyl)-1,4-dioxa-9-azaspiro[4.5]decane-6,9-dicarboxylate

9-O-benzyl 6-O-ethyl 6-(2-oxoethyl)-1,4-dioxa-9-azaspiro[4.5]decane-6,9-dicarboxylate (PubChem CID 118960370) has the molecular formula C20H25NO7 and a molecular weight of 391.42 g/mol. Its IUPAC name is 9-O-benzyl 6-O-ethyl 6-(2-oxoethyl)-1,4-dioxa-9-azaspiro[4.5]decane-6,9-dicarboxylate.

Molecular Properties

Compound Name9-O-benzyl 6-O-ethyl 6-(2-oxoethyl)-1,4-dioxa-9-azaspiro[4.5]decane-6,9-dicarboxylate
PubChem CID118960370
Molecular FormulaC20H25NO7
Molecular Weight391.42 g/mol
Exact Mass391.16
IUPAC Name9-O-benzyl 6-O-ethyl 6-(2-oxoethyl)-1,4-dioxa-9-azaspiro[4.5]decane-6,9-dicarboxylate
SMILESCCOC(=O)C1(CC=O)CCN(C(=O)OCc2ccccc2)CC12OCCO2
InChIInChI=1S/C20H25NO7/c1-2-25-17(23)19(9-11-22)8-10-21(15-20(19)27-12-13-28-20)18(24)26-14-16-6-4-3-5-7-16/h3-7,11H,2,8-10,12-15H2,1H3
InChIKeyDMLPKSCCRLJCEJ-UHFFFAOYSA-N
XLogP1.91
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.42
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-O-benzyl 6-O-ethyl 6-(2-oxoethyl)-1,4-dioxa-9-azaspiro[4.5]decane-6,9-dicarboxylate?
The IUPAC name of 9-O-benzyl 6-O-ethyl 6-(2-oxoethyl)-1,4-dioxa-9-azaspiro[4.5]decane-6,9-dicarboxylate (CID 118960370) is 9-O-benzyl 6-O-ethyl 6-(2-oxoethyl)-1,4-dioxa-9-azaspiro[4.5]decane-6,9-dicarboxylate.
What is the SMILES notation for 9-O-benzyl 6-O-ethyl 6-(2-oxoethyl)-1,4-dioxa-9-azaspiro[4.5]decane-6,9-dicarboxylate?
The canonical SMILES for 9-O-benzyl 6-O-ethyl 6-(2-oxoethyl)-1,4-dioxa-9-azaspiro[4.5]decane-6,9-dicarboxylate is CCOC(=O)C1(CC=O)CCN(C(=O)OCc2ccccc2)CC12OCCO2.
What is the InChIKey of 9-O-benzyl 6-O-ethyl 6-(2-oxoethyl)-1,4-dioxa-9-azaspiro[4.5]decane-6,9-dicarboxylate?
The InChIKey is DMLPKSCCRLJCEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO7/c1-2-25-17(23)19(9-11-22)8-10-21(15-20(19)27-12-13-28-20)18(24)26-14-16-6-4-3-5-7-16/h3-7,11H,2,8-10,12-15H2,1H3.
What are the key properties of 9-O-benzyl 6-O-ethyl 6-(2-oxoethyl)-1,4-dioxa-9-azaspiro[4.5]decane-6,9-dicarboxylate?
9-O-benzyl 6-O-ethyl 6-(2-oxoethyl)-1,4-dioxa-9-azaspiro[4.5]decane-6,9-dicarboxylate has a molecular weight of 391.42 g/mol, XLogP of 1.91, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-O-benzyl 6-O-ethyl 6-(2-oxoethyl)-1,4-dioxa-9-azaspiro[4.5]decane-6,9-dicarboxylate is sourced from PubChem (CID 118960370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).