ethyl 4-fluoro-1-methyl-3-oxoazepane-4-carboxylate

C10H16FNO3 — CID 118248092

IUPACethyl 4-fluoro-1-methyl-3-oxoazepane-4-carboxylate
SMILESCCOC(=O)C1(F)CCCN(C)CC1=O
InChIInChI=1S/C10H16FNO3/c1-3-15-9(14)10(11)5-4-6-12(2)7-8(10)13/h3-7H2,1-2H3
InChIKeyBVBKCPDENAIRQM-UHFFFAOYSA-N
MW217.24 g/mol
LogP0.55
Rot. Bonds2

About ethyl 4-fluoro-1-methyl-3-oxoazepane-4-carboxylate

ethyl 4-fluoro-1-methyl-3-oxoazepane-4-carboxylate (PubChem CID 118248092) has the molecular formula C10H16FNO3 and a molecular weight of 217.24 g/mol. Its IUPAC name is ethyl 4-fluoro-1-methyl-3-oxoazepane-4-carboxylate.

Molecular Properties

Compound Nameethyl 4-fluoro-1-methyl-3-oxoazepane-4-carboxylate
PubChem CID118248092
Molecular FormulaC10H16FNO3
Molecular Weight217.24 g/mol
Exact Mass217.11
IUPAC Nameethyl 4-fluoro-1-methyl-3-oxoazepane-4-carboxylate
SMILESCCOC(=O)C1(F)CCCN(C)CC1=O
InChIInChI=1S/C10H16FNO3/c1-3-15-9(14)10(11)5-4-6-12(2)7-8(10)13/h3-7H2,1-2H3
InChIKeyBVBKCPDENAIRQM-UHFFFAOYSA-N
XLogP0.55
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.24
LogP ≤ 50.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 ethyl 4-fluoro-1-methyl-3-oxoazepane-4-carboxylate?
The IUPAC name of ethyl 4-fluoro-1-methyl-3-oxoazepane-4-carboxylate (CID 118248092) is ethyl 4-fluoro-1-methyl-3-oxoazepane-4-carboxylate.
What is the SMILES notation for ethyl 4-fluoro-1-methyl-3-oxoazepane-4-carboxylate?
The canonical SMILES for ethyl 4-fluoro-1-methyl-3-oxoazepane-4-carboxylate is CCOC(=O)C1(F)CCCN(C)CC1=O.
What is the InChIKey of ethyl 4-fluoro-1-methyl-3-oxoazepane-4-carboxylate?
The InChIKey is BVBKCPDENAIRQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16FNO3/c1-3-15-9(14)10(11)5-4-6-12(2)7-8(10)13/h3-7H2,1-2H3.
What are the key properties of ethyl 4-fluoro-1-methyl-3-oxoazepane-4-carboxylate?
ethyl 4-fluoro-1-methyl-3-oxoazepane-4-carboxylate has a molecular weight of 217.24 g/mol, XLogP of 0.55, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-fluoro-1-methyl-3-oxoazepane-4-carboxylate is sourced from PubChem (CID 118248092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).