4-O-ethyl 2-O-methyl (1S,2S,4S,5R,9R)-3-oxo-13-azatricyclo[7.3.1.05,13]tridecane-2,4-dicarboxylate

C17H25NO5 — CID 94347321

IUPAC4-O-ethyl 2-O-methyl (1S,2S,4S,5R,9R)-3-oxo-13-azatricyclo[7.3.1.05,13]tridecane-2,4-dicarboxylate
SMILESCCOC(=O)[C@@H]1C(=O)[C@@H](C(=O)OC)[C@@H]2CCC[C@@H]3CCC[C@H]1N32
InChIInChI=1S/C17H25NO5/c1-3-23-17(21)14-12-9-5-7-10-6-4-8-11(18(10)12)13(15(14)19)16(20)22-2/h10-14H,3-9H2,1-2H3/t10-,11+,12-,13+,14+/m1/s1
InChIKeyBUANTXPATFEOJA-BJJPWKGXSA-N
MW323.39 g/mol
LogP1.31
Rot. Bonds3

About 4-O-ethyl 2-O-methyl (1S,2S,4S,5R,9R)-3-oxo-13-azatricyclo[7.3.1.05,13]tridecane-2,4-dicarboxylate

4-O-ethyl 2-O-methyl (1S,2S,4S,5R,9R)-3-oxo-13-azatricyclo[7.3.1.05,13]tridecane-2,4-dicarboxylate (PubChem CID 94347321) has the molecular formula C17H25NO5 and a molecular weight of 323.39 g/mol. Its IUPAC name is 4-O-ethyl 2-O-methyl (1S,2S,4S,5R,9R)-3-oxo-13-azatricyclo[7.3.1.05,13]tridecane-2,4-dicarboxylate.

Molecular Properties

Compound Name4-O-ethyl 2-O-methyl (1S,2S,4S,5R,9R)-3-oxo-13-azatricyclo[7.3.1.05,13]tridecane-2,4-dicarboxylate
PubChem CID94347321
Molecular FormulaC17H25NO5
Molecular Weight323.39 g/mol
Exact Mass323.17
IUPAC Name4-O-ethyl 2-O-methyl (1S,2S,4S,5R,9R)-3-oxo-13-azatricyclo[7.3.1.05,13]tridecane-2,4-dicarboxylate
SMILESCCOC(=O)[C@@H]1C(=O)[C@@H](C(=O)OC)[C@@H]2CCC[C@@H]3CCC[C@H]1N32
InChIInChI=1S/C17H25NO5/c1-3-23-17(21)14-12-9-5-7-10-6-4-8-11(18(10)12)13(15(14)19)16(20)22-2/h10-14H,3-9H2,1-2H3/t10-,11+,12-,13+,14+/m1/s1
InChIKeyBUANTXPATFEOJA-BJJPWKGXSA-N
XLogP1.31
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-O-ethyl 2-O-methyl (1S,2S,4S,5R,9R)-3-oxo-13-azatricyclo[7.3.1.05,13]tridecane-2,4-dicarboxylate?
The IUPAC name of 4-O-ethyl 2-O-methyl (1S,2S,4S,5R,9R)-3-oxo-13-azatricyclo[7.3.1.05,13]tridecane-2,4-dicarboxylate (CID 94347321) is 4-O-ethyl 2-O-methyl (1S,2S,4S,5R,9R)-3-oxo-13-azatricyclo[7.3.1.05,13]tridecane-2,4-dicarboxylate.
What is the SMILES notation for 4-O-ethyl 2-O-methyl (1S,2S,4S,5R,9R)-3-oxo-13-azatricyclo[7.3.1.05,13]tridecane-2,4-dicarboxylate?
The canonical SMILES for 4-O-ethyl 2-O-methyl (1S,2S,4S,5R,9R)-3-oxo-13-azatricyclo[7.3.1.05,13]tridecane-2,4-dicarboxylate is CCOC(=O)[C@@H]1C(=O)[C@@H](C(=O)OC)[C@@H]2CCC[C@@H]3CCC[C@H]1N32.
What is the InChIKey of 4-O-ethyl 2-O-methyl (1S,2S,4S,5R,9R)-3-oxo-13-azatricyclo[7.3.1.05,13]tridecane-2,4-dicarboxylate?
The InChIKey is BUANTXPATFEOJA-BJJPWKGXSA-N. The full InChI is InChI=1S/C17H25NO5/c1-3-23-17(21)14-12-9-5-7-10-6-4-8-11(18(10)12)13(15(14)19)16(20)22-2/h10-14H,3-9H2,1-2H3/t10-,11+,12-,13+,14+/m1/s1.
What are the key properties of 4-O-ethyl 2-O-methyl (1S,2S,4S,5R,9R)-3-oxo-13-azatricyclo[7.3.1.05,13]tridecane-2,4-dicarboxylate?
4-O-ethyl 2-O-methyl (1S,2S,4S,5R,9R)-3-oxo-13-azatricyclo[7.3.1.05,13]tridecane-2,4-dicarboxylate has a molecular weight of 323.39 g/mol, XLogP of 1.31, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-ethyl 2-O-methyl (1S,2S,4S,5R,9R)-3-oxo-13-azatricyclo[7.3.1.05,13]tridecane-2,4-dicarboxylate is sourced from PubChem (CID 94347321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).