1-O-tert-butyl 4-O-ethyl 4-fluoro-5-oxoazepane-1,4-dicarboxylate

C14H22FNO5 — CID 67233845

IUPAC1-O-tert-butyl 4-O-ethyl 4-fluoro-5-oxoazepane-1,4-dicarboxylate
SMILESCCOC(=O)C1(F)CCN(C(=O)OC(C)(C)C)CCC1=O
InChIInChI=1S/C14H22FNO5/c1-5-20-11(18)14(15)7-9-16(8-6-10(14)17)12(19)21-13(2,3)4/h5-9H2,1-4H3
InChIKeyHNMJAPQVEGTADI-UHFFFAOYSA-N
MW303.33 g/mol
LogP1.86
Rot. Bonds2

About 1-O-tert-butyl 4-O-ethyl 4-fluoro-5-oxoazepane-1,4-dicarboxylate

1-O-tert-butyl 4-O-ethyl 4-fluoro-5-oxoazepane-1,4-dicarboxylate (PubChem CID 67233845) has the molecular formula C14H22FNO5 and a molecular weight of 303.33 g/mol. Its IUPAC name is 1-O-tert-butyl 4-O-ethyl 4-fluoro-5-oxoazepane-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 4-O-ethyl 4-fluoro-5-oxoazepane-1,4-dicarboxylate
PubChem CID67233845
Molecular FormulaC14H22FNO5
Molecular Weight303.33 g/mol
Exact Mass303.15
IUPAC Name1-O-tert-butyl 4-O-ethyl 4-fluoro-5-oxoazepane-1,4-dicarboxylate
SMILESCCOC(=O)C1(F)CCN(C(=O)OC(C)(C)C)CCC1=O
InChIInChI=1S/C14H22FNO5/c1-5-20-11(18)14(15)7-9-16(8-6-10(14)17)12(19)21-13(2,3)4/h5-9H2,1-4H3
InChIKeyHNMJAPQVEGTADI-UHFFFAOYSA-N
XLogP1.86
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.33
LogP ≤ 51.86
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-tert-Butyl 4-ethyl 5-oxoazepane-1,4-dicarboxylate
CID 4436570
1-Tert-butyl 4-ethyl 3-oxoazepane-1,4-dicarboxylate
CID 57479910
1-Tert-butyl 4-ethyl 6-fluoro-5-oxoazepane-1,4-dicarboxylate
CID 67230662
4-Ethoxycarbonyl-4-fluoro-5-oxoazepane-1-carboxylic acid
CID 67232445
Ethyl 4-fluoro-1-methyl-3-oxoazepane-4-carboxylate
CID 118248092
1-O-tert-butyl 4-O-methyl 4-fluoroazepane-1,4-dicarboxylate
CID 172295071
Ditert-butyl 4-fluoroazepane-1,4-dicarboxylate
CID 172295264
ditert-butyl (4R)-4-fluoroazepane-1,4-dicarboxylate
CID 172295298
1-O-tert-butyl 4-O-methyl (4R)-4-fluoroazepane-1,4-dicarboxylate
CID 172295540
ditert-butyl (4S)-4-fluoroazepane-1,4-dicarboxylate
CID 172295691
1-O-butyl 4-O-ethyl 6-fluoro-5-oxoazepane-1,4-dicarboxylate
CID 172753901
1-O-tert-butyl 4-O-ethyl 4-chloro-5-oxoazepane-1,4-dicarboxylate
CID 132529873

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 4-O-ethyl 4-fluoro-5-oxoazepane-1,4-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 4-O-ethyl 4-fluoro-5-oxoazepane-1,4-dicarboxylate (CID 67233845) is 1-O-tert-butyl 4-O-ethyl 4-fluoro-5-oxoazepane-1,4-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 4-O-ethyl 4-fluoro-5-oxoazepane-1,4-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 4-O-ethyl 4-fluoro-5-oxoazepane-1,4-dicarboxylate is CCOC(=O)C1(F)CCN(C(=O)OC(C)(C)C)CCC1=O.
What is the InChIKey of 1-O-tert-butyl 4-O-ethyl 4-fluoro-5-oxoazepane-1,4-dicarboxylate?
The InChIKey is HNMJAPQVEGTADI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22FNO5/c1-5-20-11(18)14(15)7-9-16(8-6-10(14)17)12(19)21-13(2,3)4/h5-9H2,1-4H3.
What are the key properties of 1-O-tert-butyl 4-O-ethyl 4-fluoro-5-oxoazepane-1,4-dicarboxylate?
1-O-tert-butyl 4-O-ethyl 4-fluoro-5-oxoazepane-1,4-dicarboxylate has a molecular weight of 303.33 g/mol, XLogP of 1.86, 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 4-fluoro-5-oxoazepane-1,4-dicarboxylate is sourced from PubChem (CID 67233845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).