ethyl (2R)-7-azido-2-(2-methoxyethoxymethoxy)-5-oxoheptanoate

C13H23N3O6 — CID 91560500

IUPACethyl (2R)-7-azido-2-(2-methoxyethoxymethoxy)-5-oxoheptanoate
SMILESCCOC(=O)[C@@H](CCC(=O)CCN=[N+]=[N-])OCOCCOC
InChIInChI=1S/C13H23N3O6/c1-3-21-13(18)12(22-10-20-9-8-19-2)5-4-11(17)6-7-15-16-14/h12H,3-10H2,1-2H3/t12-/m1/s1
InChIKeyOSSCFXKGXJSNAO-GFCCVEGCSA-N
MW317.34 g/mol
LogP1.60
Rot. Bonds14

About ethyl (2R)-7-azido-2-(2-methoxyethoxymethoxy)-5-oxoheptanoate

ethyl (2R)-7-azido-2-(2-methoxyethoxymethoxy)-5-oxoheptanoate (PubChem CID 91560500) has the molecular formula C13H23N3O6 and a molecular weight of 317.34 g/mol. Its IUPAC name is ethyl (2R)-7-azido-2-(2-methoxyethoxymethoxy)-5-oxoheptanoate.

Molecular Properties

Compound Nameethyl (2R)-7-azido-2-(2-methoxyethoxymethoxy)-5-oxoheptanoate
PubChem CID91560500
Molecular FormulaC13H23N3O6
Molecular Weight317.34 g/mol
Exact Mass317.16
IUPAC Nameethyl (2R)-7-azido-2-(2-methoxyethoxymethoxy)-5-oxoheptanoate
SMILESCCOC(=O)[C@@H](CCC(=O)CCN=[N+]=[N-])OCOCCOC
InChIInChI=1S/C13H23N3O6/c1-3-21-13(18)12(22-10-20-9-8-19-2)5-4-11(17)6-7-15-16-14/h12H,3-10H2,1-2H3/t12-/m1/s1
InChIKeyOSSCFXKGXJSNAO-GFCCVEGCSA-N
XLogP1.60
TPSA119.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

ethyl (2R)-2-(2-methoxyethoxymethoxy)-5-oxohept-6-enoate
CID 90776916
1-azido-3-(2-ethoxyethoxy)-5-(2-methoxyethoxy)-4-methylhexane
CID 176651826
1-(2-azidoethoxy)-7-methyloctan-4-one
CID 163475475
N-(2-azidoethyl)-2-[2-(2-methoxyethoxy)ethoxy]-N-methylacetamide
CID 162694868
1-azido-2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethane;carbon dioxide
CID 158766699
dimethyl (2R,3S)-2,3-bis(2-azidoethyl)butanedioate
CID 59749614
1-azido-7-(7-azido-4-oxoheptoxy)heptan-4-one
CID 157229574
(2S)-N,N-bis(2-azidoethyl)-2-(6-methoxy-3-oxohexyl)-4-oxohexadecanamide
CID 159970631
ethyl 7-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]heptanoate
CID 163846395
ethyl 3-azido-2-hydroxypropanoate
CID 10888191
4-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]butan-2-one
CID 170113917
ethyl (2R,4S)-4-(2-methoxyethoxymethoxy)-6-methyl-2-(2-methylpropyl)heptanoate
CID 100981042

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-7-azido-2-(2-methoxyethoxymethoxy)-5-oxoheptanoate?
The IUPAC name of ethyl (2R)-7-azido-2-(2-methoxyethoxymethoxy)-5-oxoheptanoate (CID 91560500) is ethyl (2R)-7-azido-2-(2-methoxyethoxymethoxy)-5-oxoheptanoate.
What is the SMILES notation for ethyl (2R)-7-azido-2-(2-methoxyethoxymethoxy)-5-oxoheptanoate?
The canonical SMILES for ethyl (2R)-7-azido-2-(2-methoxyethoxymethoxy)-5-oxoheptanoate is CCOC(=O)[C@@H](CCC(=O)CCN=[N+]=[N-])OCOCCOC.
What is the InChIKey of ethyl (2R)-7-azido-2-(2-methoxyethoxymethoxy)-5-oxoheptanoate?
The InChIKey is OSSCFXKGXJSNAO-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H23N3O6/c1-3-21-13(18)12(22-10-20-9-8-19-2)5-4-11(17)6-7-15-16-14/h12H,3-10H2,1-2H3/t12-/m1/s1.
What are the key properties of ethyl (2R)-7-azido-2-(2-methoxyethoxymethoxy)-5-oxoheptanoate?
ethyl (2R)-7-azido-2-(2-methoxyethoxymethoxy)-5-oxoheptanoate has a molecular weight of 317.34 g/mol, XLogP of 1.60, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-7-azido-2-(2-methoxyethoxymethoxy)-5-oxoheptanoate is sourced from PubChem (CID 91560500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).