1-O-tert-butyl 4-O-ethyl 5-oxoazocane-1,4-dicarboxylate

C15H25NO5 — CID 68939776

IUPAC1-O-tert-butyl 4-O-ethyl 5-oxoazocane-1,4-dicarboxylate
SMILESCCOC(=O)C1CCN(C(=O)OC(C)(C)C)CCCC1=O
InChIInChI=1S/C15H25NO5/c1-5-20-13(18)11-8-10-16(9-6-7-12(11)17)14(19)21-15(2,3)4/h11H,5-10H2,1-4H3
InChIKeyYCNOYQITQZVIHD-UHFFFAOYSA-N
MW299.37 g/mol
LogP2.16
Rot. Bonds2

About 1-O-tert-butyl 4-O-ethyl 5-oxoazocane-1,4-dicarboxylate

1-O-tert-butyl 4-O-ethyl 5-oxoazocane-1,4-dicarboxylate (PubChem CID 68939776) has the molecular formula C15H25NO5 and a molecular weight of 299.37 g/mol. Its IUPAC name is 1-O-tert-butyl 4-O-ethyl 5-oxoazocane-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 4-O-ethyl 5-oxoazocane-1,4-dicarboxylate
PubChem CID68939776
Molecular FormulaC15H25NO5
Molecular Weight299.37 g/mol
Exact Mass299.17
IUPAC Name1-O-tert-butyl 4-O-ethyl 5-oxoazocane-1,4-dicarboxylate
SMILESCCOC(=O)C1CCN(C(=O)OC(C)(C)C)CCCC1=O
InChIInChI=1S/C15H25NO5/c1-5-20-13(18)11-8-10-16(9-6-7-12(11)17)14(19)21-15(2,3)4/h11H,5-10H2,1-4H3
InChIKeyYCNOYQITQZVIHD-UHFFFAOYSA-N
XLogP2.16
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-O-tert-butyl 5-O-ethyl 4-oxoazocane-1,5-dicarboxylate
CID 68944944
1-O-tert-butyl 4-O-ethyl 3-oxoazepane-1,4-dicarboxylate
CID 57479910
1-O-tert-butyl 4-O-methyl (4R)-5-oxoazepane-1,4-dicarboxylate
CID 97032423
1-O-tert-butyl 3-O-ethyl (3S)-2-oxopyrrolidine-1,3-dicarboxylate
CID 92980910
tert-butyl 4-(2-ethoxy-2-oxoacetyl)-3-oxopiperidine-1-carboxylate
CID 138110908
1-O-tert-butyl 3-O-prop-2-enyl 4-oxoazepane-1,3-dicarboxylate
CID 161265874
tert-butyl 4-(4-ethoxycarbonylpiperidin-1-yl)azepane-1-carboxylate
CID 123273994
diethyl (4R)-3-oxopiperidine-1,4-dicarboxylate
CID 92950874
tert-butyl (3R)-3-(2-ethoxy-2-oxoacetyl)-4-oxopiperidine-1-carboxylate
CID 98047446
1-O-tert-butyl 4-O-ethyl azepane-1,4-dicarboxylate;1-O-tert-butyl 4-O-ethyl (4S,5R)-5-hydroxyazepane-1,4-dicarboxylate;1-O-tert-butyl 4-O-ethyl 5-oxoazepane-1,4-dicarboxylate;1-O-tert-butyl 4-O-ethyl 2,3,6,7-tetrahydroazepine-1,4-dicarboxylate;ethyl azepane-4-carboxylate;hydrochloride
CID 159936513
tert-butyl 3-amino-4-oxoazepane-1-carboxylate
CID 75355418
2-O,9-O-ditert-butyl 4-O-ethyl 5-oxo-2,9-diazaspiro[5.5]undecane-2,4,9-tricarboxylate
CID 154730255

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 4-O-ethyl 5-oxoazocane-1,4-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 4-O-ethyl 5-oxoazocane-1,4-dicarboxylate (CID 68939776) is 1-O-tert-butyl 4-O-ethyl 5-oxoazocane-1,4-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 4-O-ethyl 5-oxoazocane-1,4-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 4-O-ethyl 5-oxoazocane-1,4-dicarboxylate is CCOC(=O)C1CCN(C(=O)OC(C)(C)C)CCCC1=O.
What is the InChIKey of 1-O-tert-butyl 4-O-ethyl 5-oxoazocane-1,4-dicarboxylate?
The InChIKey is YCNOYQITQZVIHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO5/c1-5-20-13(18)11-8-10-16(9-6-7-12(11)17)14(19)21-15(2,3)4/h11H,5-10H2,1-4H3.
What are the key properties of 1-O-tert-butyl 4-O-ethyl 5-oxoazocane-1,4-dicarboxylate?
1-O-tert-butyl 4-O-ethyl 5-oxoazocane-1,4-dicarboxylate has a molecular weight of 299.37 g/mol, XLogP of 2.16, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 4-O-ethyl 5-oxoazocane-1,4-dicarboxylate is sourced from PubChem (CID 68939776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).