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

C14H22FNO5 — CID 172753901

IUPAC1-O-butyl 4-O-ethyl 6-fluoro-5-oxoazepane-1,4-dicarboxylate
SMILESCCCCOC(=O)N1CCC(C(=O)OCC)C(=O)C(F)C1
InChIInChI=1S/C14H22FNO5/c1-3-5-8-21-14(19)16-7-6-10(13(18)20-4-2)12(17)11(15)9-16/h10-11H,3-9H2,1-2H3
InChIKeyKTFBWAOQSIMSJW-UHFFFAOYSA-N
MW303.33 g/mol
LogP1.72
Rot. Bonds5

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

1-O-butyl 4-O-ethyl 6-fluoro-5-oxoazepane-1,4-dicarboxylate (PubChem CID 172753901) has the molecular formula C14H22FNO5 and a molecular weight of 303.33 g/mol. Its IUPAC name is 1-O-butyl 4-O-ethyl 6-fluoro-5-oxoazepane-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-butyl 4-O-ethyl 6-fluoro-5-oxoazepane-1,4-dicarboxylate
PubChem CID172753901
Molecular FormulaC14H22FNO5
Molecular Weight303.33 g/mol
Exact Mass303.15
IUPAC Name1-O-butyl 4-O-ethyl 6-fluoro-5-oxoazepane-1,4-dicarboxylate
SMILESCCCCOC(=O)N1CCC(C(=O)OCC)C(=O)C(F)C1
InChIInChI=1S/C14H22FNO5/c1-3-5-8-21-14(19)16-7-6-10(13(18)20-4-2)12(17)11(15)9-16/h10-11H,3-9H2,1-2H3
InChIKeyKTFBWAOQSIMSJW-UHFFFAOYSA-N
XLogP1.72
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.33
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-O-butyl 4-O-ethyl 6-fluoro-5-oxoazepane-1,4-dicarboxylate?
The IUPAC name of 1-O-butyl 4-O-ethyl 6-fluoro-5-oxoazepane-1,4-dicarboxylate (CID 172753901) is 1-O-butyl 4-O-ethyl 6-fluoro-5-oxoazepane-1,4-dicarboxylate.
What is the SMILES notation for 1-O-butyl 4-O-ethyl 6-fluoro-5-oxoazepane-1,4-dicarboxylate?
The canonical SMILES for 1-O-butyl 4-O-ethyl 6-fluoro-5-oxoazepane-1,4-dicarboxylate is CCCCOC(=O)N1CCC(C(=O)OCC)C(=O)C(F)C1.
What is the InChIKey of 1-O-butyl 4-O-ethyl 6-fluoro-5-oxoazepane-1,4-dicarboxylate?
The InChIKey is KTFBWAOQSIMSJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22FNO5/c1-3-5-8-21-14(19)16-7-6-10(13(18)20-4-2)12(17)11(15)9-16/h10-11H,3-9H2,1-2H3.
What are the key properties of 1-O-butyl 4-O-ethyl 6-fluoro-5-oxoazepane-1,4-dicarboxylate?
1-O-butyl 4-O-ethyl 6-fluoro-5-oxoazepane-1,4-dicarboxylate has a molecular weight of 303.33 g/mol, XLogP of 1.72, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-butyl 4-O-ethyl 6-fluoro-5-oxoazepane-1,4-dicarboxylate is sourced from PubChem (CID 172753901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).