1-O-tert-butyl 4-O-ethyl 6-fluoro-5-oxoazepane-1,4-dicarboxylate

C14H22FNO5 — CID 67230662

IUPAC1-O-tert-butyl 4-O-ethyl 6-fluoro-5-oxoazepane-1,4-dicarboxylate
SMILESCCOC(=O)C1CCN(C(=O)OC(C)(C)C)CC(F)C1=O
InChIInChI=1S/C14H22FNO5/c1-5-20-12(18)9-6-7-16(8-10(15)11(9)17)13(19)21-14(2,3)4/h9-10H,5-8H2,1-4H3
InChIKeyIEZXSYJMFZQSFB-UHFFFAOYSA-N
MW303.33 g/mol
LogP1.71
Rot. Bonds2

About 1-O-tert-butyl 4-O-ethyl 6-fluoro-5-oxoazepane-1,4-dicarboxylate

1-O-tert-butyl 4-O-ethyl 6-fluoro-5-oxoazepane-1,4-dicarboxylate (PubChem CID 67230662) 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 6-fluoro-5-oxoazepane-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 4-O-ethyl 6-fluoro-5-oxoazepane-1,4-dicarboxylate
PubChem CID67230662
Molecular FormulaC14H22FNO5
Molecular Weight303.33 g/mol
Exact Mass303.15
IUPAC Name1-O-tert-butyl 4-O-ethyl 6-fluoro-5-oxoazepane-1,4-dicarboxylate
SMILESCCOC(=O)C1CCN(C(=O)OC(C)(C)C)CC(F)C1=O
InChIInChI=1S/C14H22FNO5/c1-5-20-12(18)9-6-7-16(8-10(15)11(9)17)13(19)21-14(2,3)4/h9-10H,5-8H2,1-4H3
InChIKeyIEZXSYJMFZQSFB-UHFFFAOYSA-N
XLogP1.71
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 ≤ 51.71
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
Tert-butyl 3-(3-ethoxy-3-oxopropanoyl)pyrrolidine-1-carboxylate
CID 24730278
1-tert-Butyl 3-ethyl 4-oxoazepane-1,3-dicarboxylate
CID 42614642
1-Tert-butyl 4-ethyl 3-oxoazepane-1,4-dicarboxylate
CID 57479910
4-Ethoxycarbonyl-4-fluoro-5-oxoazepane-1-carboxylic acid
CID 67232445
1-Tert-butyl 4-ethyl 4-fluoro-5-oxoazepane-1,4-dicarboxylate
CID 67233845
Ethyl 4-fluoro-1-methyl-3-oxoazepane-4-carboxylate
CID 118248092
Ethyl 6,6-difluoro-5-oxo-1-(phosphanylmethyl)azepane-4-carboxylate
CID 124197683
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

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 4-O-ethyl 6-fluoro-5-oxoazepane-1,4-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 4-O-ethyl 6-fluoro-5-oxoazepane-1,4-dicarboxylate (CID 67230662) is 1-O-tert-butyl 4-O-ethyl 6-fluoro-5-oxoazepane-1,4-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 4-O-ethyl 6-fluoro-5-oxoazepane-1,4-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 4-O-ethyl 6-fluoro-5-oxoazepane-1,4-dicarboxylate is CCOC(=O)C1CCN(C(=O)OC(C)(C)C)CC(F)C1=O.
What is the InChIKey of 1-O-tert-butyl 4-O-ethyl 6-fluoro-5-oxoazepane-1,4-dicarboxylate?
The InChIKey is IEZXSYJMFZQSFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22FNO5/c1-5-20-12(18)9-6-7-16(8-10(15)11(9)17)13(19)21-14(2,3)4/h9-10H,5-8H2,1-4H3.
What are the key properties of 1-O-tert-butyl 4-O-ethyl 6-fluoro-5-oxoazepane-1,4-dicarboxylate?
1-O-tert-butyl 4-O-ethyl 6-fluoro-5-oxoazepane-1,4-dicarboxylate has a molecular weight of 303.33 g/mol, XLogP of 1.71, 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 6-fluoro-5-oxoazepane-1,4-dicarboxylate is sourced from PubChem (CID 67230662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).