ethyl 2-[2-(2-ethoxy-2-oxoethyl)-5,7-dimethyl-6-oxo-1,3-diazoniatricyclo[3.3.1.13,7]decan-2-yl]acetate

C18H30N2O5+2 — CID 6966521

IUPACethyl 2-[2-(2-ethoxy-2-oxoethyl)-5,7-dimethyl-6-oxo-1,3-diazoniatricyclo[3.3.1.13,7]decan-2-yl]acetate
SMILESCCOC(=O)CC1(CC(=O)OCC)[NH+]2CC3(C)C[NH+]1CC(C)(C2)C3=O
InChIInChI=1S/C18H28N2O5/c1-5-24-13(21)7-18(8-14(22)25-6-2)19-9-16(3)10-20(18)12-17(4,11-19)15(16)23/h5-12H2,1-4H3/p+2
InChIKeyHTNBHBQKNGPBRB-UHFFFAOYSA-P
MW354.45 g/mol
LogP-2.02
Rot. Bonds6

About ethyl 2-[2-(2-ethoxy-2-oxoethyl)-5,7-dimethyl-6-oxo-1,3-diazoniatricyclo[3.3.1.13,7]decan-2-yl]acetate

ethyl 2-[2-(2-ethoxy-2-oxoethyl)-5,7-dimethyl-6-oxo-1,3-diazoniatricyclo[3.3.1.13,7]decan-2-yl]acetate (PubChem CID 6966521) has the molecular formula C18H30N2O5+2 and a molecular weight of 354.45 g/mol. Its IUPAC name is ethyl 2-[2-(2-ethoxy-2-oxoethyl)-5,7-dimethyl-6-oxo-1,3-diazoniatricyclo[3.3.1.13,7]decan-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(2-ethoxy-2-oxoethyl)-5,7-dimethyl-6-oxo-1,3-diazoniatricyclo[3.3.1.13,7]decan-2-yl]acetate
PubChem CID6966521
Molecular FormulaC18H30N2O5+2
Molecular Weight354.45 g/mol
Exact Mass354.21
IUPAC Nameethyl 2-[2-(2-ethoxy-2-oxoethyl)-5,7-dimethyl-6-oxo-1,3-diazoniatricyclo[3.3.1.13,7]decan-2-yl]acetate
SMILESCCOC(=O)CC1(CC(=O)OCC)[NH+]2CC3(C)C[NH+]1CC(C)(C2)C3=O
InChIInChI=1S/C18H28N2O5/c1-5-24-13(21)7-18(8-14(22)25-6-2)19-9-16(3)10-20(18)12-17(4,11-19)15(16)23/h5-12H2,1-4H3/p+2
InChIKeyHTNBHBQKNGPBRB-UHFFFAOYSA-P
XLogP-2.02
TPSA78.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 5-2.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[2-(2-ethoxy-2-oxoethyl)-5,7-dimethyl-6-oxo-1,3-diazoniatricyclo[3.3.1.13,7]decan-2-yl]acetate with MolForge

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Related Compounds

ethyl 2-(1-methyl-2-methylidene-3-oxocyclopentyl)acetate
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ethyl 2-[1-(2-ethoxy-2-oxoethyl)cyclobutyl]acetate
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ethyl (3R)-3-(2-ethoxy-2-oxoethyl)-5-oxopyrrolidine-3-carboxylate
CID 97184502
ethyl 2-(1-amino-3,3-dimethylcyclopentyl)acetate
CID 80699029
ethyl propanoate;methane
CID 161360642
2-[2-(2-ethoxy-2-oxoethyl)-3-oxooxiran-2-yl]acetic acid
CID 21477334
ethyl 3-[(1R)-1,2,2-trifluorocyclobutyl]propanoate
CID 162539585
diethyl 2-[1-(2-ethoxy-2-oxoethyl)-2,2-dimethylcyclopropyl]propanedioate
CID 12709518
bis(ethyl 3-oxobutanoate);methane
CID 161351489
ethyl 2-[(1R,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]acetate
CID 69021781
ethyl 2-(3-hydroxyazetidin-3-yl)acetate
CID 125041879
ethyl 2-(1-hydroxy-4-methyl-2-oxocyclopentyl)acetate
CID 57221354

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(2-ethoxy-2-oxoethyl)-5,7-dimethyl-6-oxo-1,3-diazoniatricyclo[3.3.1.13,7]decan-2-yl]acetate?
The IUPAC name of ethyl 2-[2-(2-ethoxy-2-oxoethyl)-5,7-dimethyl-6-oxo-1,3-diazoniatricyclo[3.3.1.13,7]decan-2-yl]acetate (CID 6966521) is ethyl 2-[2-(2-ethoxy-2-oxoethyl)-5,7-dimethyl-6-oxo-1,3-diazoniatricyclo[3.3.1.13,7]decan-2-yl]acetate.
What is the SMILES notation for ethyl 2-[2-(2-ethoxy-2-oxoethyl)-5,7-dimethyl-6-oxo-1,3-diazoniatricyclo[3.3.1.13,7]decan-2-yl]acetate?
The canonical SMILES for ethyl 2-[2-(2-ethoxy-2-oxoethyl)-5,7-dimethyl-6-oxo-1,3-diazoniatricyclo[3.3.1.13,7]decan-2-yl]acetate is CCOC(=O)CC1(CC(=O)OCC)[NH+]2CC3(C)C[NH+]1CC(C)(C2)C3=O.
What is the InChIKey of ethyl 2-[2-(2-ethoxy-2-oxoethyl)-5,7-dimethyl-6-oxo-1,3-diazoniatricyclo[3.3.1.13,7]decan-2-yl]acetate?
The InChIKey is HTNBHBQKNGPBRB-UHFFFAOYSA-P. The full InChI is InChI=1S/C18H28N2O5/c1-5-24-13(21)7-18(8-14(22)25-6-2)19-9-16(3)10-20(18)12-17(4,11-19)15(16)23/h5-12H2,1-4H3/p+2.
What are the key properties of ethyl 2-[2-(2-ethoxy-2-oxoethyl)-5,7-dimethyl-6-oxo-1,3-diazoniatricyclo[3.3.1.13,7]decan-2-yl]acetate?
ethyl 2-[2-(2-ethoxy-2-oxoethyl)-5,7-dimethyl-6-oxo-1,3-diazoniatricyclo[3.3.1.13,7]decan-2-yl]acetate has a molecular weight of 354.45 g/mol, XLogP of -2.02, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(2-ethoxy-2-oxoethyl)-5,7-dimethyl-6-oxo-1,3-diazoniatricyclo[3.3.1.13,7]decan-2-yl]acetate is sourced from PubChem (CID 6966521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).