ethyl 2-(5-ethyl-2-oxoazepan-1-yl)-2-fluoroacetate

C12H20FNO3 — CID 81296601

IUPACethyl 2-(5-ethyl-2-oxoazepan-1-yl)-2-fluoroacetate
SMILESCCOC(=O)C(F)N1CCC(CC)CCC1=O
InChIInChI=1S/C12H20FNO3/c1-3-9-5-6-10(15)14(8-7-9)11(13)12(16)17-4-2/h9,11H,3-8H2,1-2H3
InChIKeyYJTFTGGMKYZANB-UHFFFAOYSA-N
MW245.29 g/mol
LogP1.88
Rot. Bonds4

About ethyl 2-(5-ethyl-2-oxoazepan-1-yl)-2-fluoroacetate

ethyl 2-(5-ethyl-2-oxoazepan-1-yl)-2-fluoroacetate (PubChem CID 81296601) has the molecular formula C12H20FNO3 and a molecular weight of 245.29 g/mol. Its IUPAC name is ethyl 2-(5-ethyl-2-oxoazepan-1-yl)-2-fluoroacetate.

Molecular Properties

Compound Nameethyl 2-(5-ethyl-2-oxoazepan-1-yl)-2-fluoroacetate
PubChem CID81296601
Molecular FormulaC12H20FNO3
Molecular Weight245.29 g/mol
Exact Mass245.14
IUPAC Nameethyl 2-(5-ethyl-2-oxoazepan-1-yl)-2-fluoroacetate
SMILESCCOC(=O)C(F)N1CCC(CC)CCC1=O
InChIInChI=1S/C12H20FNO3/c1-3-9-5-6-10(15)14(8-7-9)11(13)12(16)17-4-2/h9,11H,3-8H2,1-2H3
InChIKeyYJTFTGGMKYZANB-UHFFFAOYSA-N
XLogP1.88
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.29
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5-ethyl-2-oxoazepan-1-yl)-2-fluoroacetate?
The IUPAC name of ethyl 2-(5-ethyl-2-oxoazepan-1-yl)-2-fluoroacetate (CID 81296601) is ethyl 2-(5-ethyl-2-oxoazepan-1-yl)-2-fluoroacetate.
What is the SMILES notation for ethyl 2-(5-ethyl-2-oxoazepan-1-yl)-2-fluoroacetate?
The canonical SMILES for ethyl 2-(5-ethyl-2-oxoazepan-1-yl)-2-fluoroacetate is CCOC(=O)C(F)N1CCC(CC)CCC1=O.
What is the InChIKey of ethyl 2-(5-ethyl-2-oxoazepan-1-yl)-2-fluoroacetate?
The InChIKey is YJTFTGGMKYZANB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20FNO3/c1-3-9-5-6-10(15)14(8-7-9)11(13)12(16)17-4-2/h9,11H,3-8H2,1-2H3.
What are the key properties of ethyl 2-(5-ethyl-2-oxoazepan-1-yl)-2-fluoroacetate?
ethyl 2-(5-ethyl-2-oxoazepan-1-yl)-2-fluoroacetate has a molecular weight of 245.29 g/mol, XLogP of 1.88, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5-ethyl-2-oxoazepan-1-yl)-2-fluoroacetate is sourced from PubChem (CID 81296601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).