ethyl 3-benzylimino-5-fluoro-4,4-dimethoxypentanoate

C16H22FNO4 — CID 90713065

IUPACethyl 3-benzylimino-5-fluoro-4,4-dimethoxypentanoate
SMILESCCOC(=O)C/C(=N\Cc1ccccc1)C(CF)(OC)OC
InChIInChI=1S/C16H22FNO4/c1-4-22-15(19)10-14(16(12-17,20-2)21-3)18-11-13-8-6-5-7-9-13/h5-9H,4,10-12H2,1-3H3/b18-14+
InChIKeyHRYYTQRSHLIRTK-NBVRZTHBSA-N
MW311.35 g/mol
LogP2.54
Rot. Bonds9

About ethyl 3-benzylimino-5-fluoro-4,4-dimethoxypentanoate

ethyl 3-benzylimino-5-fluoro-4,4-dimethoxypentanoate (PubChem CID 90713065) has the molecular formula C16H22FNO4 and a molecular weight of 311.35 g/mol. Its IUPAC name is ethyl 3-benzylimino-5-fluoro-4,4-dimethoxypentanoate.

Molecular Properties

Compound Nameethyl 3-benzylimino-5-fluoro-4,4-dimethoxypentanoate
PubChem CID90713065
Molecular FormulaC16H22FNO4
Molecular Weight311.35 g/mol
Exact Mass311.15
IUPAC Nameethyl 3-benzylimino-5-fluoro-4,4-dimethoxypentanoate
SMILESCCOC(=O)C/C(=N\Cc1ccccc1)C(CF)(OC)OC
InChIInChI=1S/C16H22FNO4/c1-4-22-15(19)10-14(16(12-17,20-2)21-3)18-11-13-8-6-5-7-9-13/h5-9H,4,10-12H2,1-3H3/b18-14+
InChIKeyHRYYTQRSHLIRTK-NBVRZTHBSA-N
XLogP2.54
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.35
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-benzylimino-5-fluoro-4,4-dimethoxypentanoate?
The IUPAC name of ethyl 3-benzylimino-5-fluoro-4,4-dimethoxypentanoate (CID 90713065) is ethyl 3-benzylimino-5-fluoro-4,4-dimethoxypentanoate.
What is the SMILES notation for ethyl 3-benzylimino-5-fluoro-4,4-dimethoxypentanoate?
The canonical SMILES for ethyl 3-benzylimino-5-fluoro-4,4-dimethoxypentanoate is CCOC(=O)C/C(=N\Cc1ccccc1)C(CF)(OC)OC.
What is the InChIKey of ethyl 3-benzylimino-5-fluoro-4,4-dimethoxypentanoate?
The InChIKey is HRYYTQRSHLIRTK-NBVRZTHBSA-N. The full InChI is InChI=1S/C16H22FNO4/c1-4-22-15(19)10-14(16(12-17,20-2)21-3)18-11-13-8-6-5-7-9-13/h5-9H,4,10-12H2,1-3H3/b18-14+.
What are the key properties of ethyl 3-benzylimino-5-fluoro-4,4-dimethoxypentanoate?
ethyl 3-benzylimino-5-fluoro-4,4-dimethoxypentanoate has a molecular weight of 311.35 g/mol, XLogP of 2.54, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-benzylimino-5-fluoro-4,4-dimethoxypentanoate is sourced from PubChem (CID 90713065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).