ethyl 3-(benzylamino)-5-fluoro-4,4-dimethoxypentanoate

C16H24FNO4 — CID 67290358

IUPACethyl 3-(benzylamino)-5-fluoro-4,4-dimethoxypentanoate
SMILESCCOC(=O)CC(NCc1ccccc1)C(CF)(OC)OC
InChIInChI=1S/C16H24FNO4/c1-4-22-15(19)10-14(16(12-17,20-2)21-3)18-11-13-8-6-5-7-9-13/h5-9,14,18H,4,10-12H2,1-3H3
InChIKeyPELUZEKKZZMBFA-UHFFFAOYSA-N
MW313.37 g/mol
LogP2.06
Rot. Bonds10

About ethyl 3-(benzylamino)-5-fluoro-4,4-dimethoxypentanoate

ethyl 3-(benzylamino)-5-fluoro-4,4-dimethoxypentanoate (PubChem CID 67290358) has the molecular formula C16H24FNO4 and a molecular weight of 313.37 g/mol. Its IUPAC name is ethyl 3-(benzylamino)-5-fluoro-4,4-dimethoxypentanoate.

Molecular Properties

Compound Nameethyl 3-(benzylamino)-5-fluoro-4,4-dimethoxypentanoate
PubChem CID67290358
Molecular FormulaC16H24FNO4
Molecular Weight313.37 g/mol
Exact Mass313.17
IUPAC Nameethyl 3-(benzylamino)-5-fluoro-4,4-dimethoxypentanoate
SMILESCCOC(=O)CC(NCc1ccccc1)C(CF)(OC)OC
InChIInChI=1S/C16H24FNO4/c1-4-22-15(19)10-14(16(12-17,20-2)21-3)18-11-13-8-6-5-7-9-13/h5-9,14,18H,4,10-12H2,1-3H3
InChIKeyPELUZEKKZZMBFA-UHFFFAOYSA-N
XLogP2.06
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.37
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(benzylamino)-5-fluoro-4,4-dimethoxypentanoate?
The IUPAC name of ethyl 3-(benzylamino)-5-fluoro-4,4-dimethoxypentanoate (CID 67290358) is ethyl 3-(benzylamino)-5-fluoro-4,4-dimethoxypentanoate.
What is the SMILES notation for ethyl 3-(benzylamino)-5-fluoro-4,4-dimethoxypentanoate?
The canonical SMILES for ethyl 3-(benzylamino)-5-fluoro-4,4-dimethoxypentanoate is CCOC(=O)CC(NCc1ccccc1)C(CF)(OC)OC.
What is the InChIKey of ethyl 3-(benzylamino)-5-fluoro-4,4-dimethoxypentanoate?
The InChIKey is PELUZEKKZZMBFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24FNO4/c1-4-22-15(19)10-14(16(12-17,20-2)21-3)18-11-13-8-6-5-7-9-13/h5-9,14,18H,4,10-12H2,1-3H3.
What are the key properties of ethyl 3-(benzylamino)-5-fluoro-4,4-dimethoxypentanoate?
ethyl 3-(benzylamino)-5-fluoro-4,4-dimethoxypentanoate has a molecular weight of 313.37 g/mol, XLogP of 2.06, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(benzylamino)-5-fluoro-4,4-dimethoxypentanoate is sourced from PubChem (CID 67290358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).