methyl 3-[[benzyl-(2-ethoxy-2-oxoethyl)amino]methyl]-4-fluorobutanoate

C17H24FNO4 — CID 66725982

IUPACmethyl 3-[[benzyl-(2-ethoxy-2-oxoethyl)amino]methyl]-4-fluorobutanoate
SMILESCCOC(=O)CN(Cc1ccccc1)CC(CF)CC(=O)OC
InChIInChI=1S/C17H24FNO4/c1-3-23-17(21)13-19(11-14-7-5-4-6-8-14)12-15(10-18)9-16(20)22-2/h4-8,15H,3,9-13H2,1-2H3
InChIKeyYVGRVQZKHIRRJD-UHFFFAOYSA-N
MW325.38 g/mol
LogP2.20
Rot. Bonds10

About methyl 3-[[benzyl-(2-ethoxy-2-oxoethyl)amino]methyl]-4-fluorobutanoate

methyl 3-[[benzyl-(2-ethoxy-2-oxoethyl)amino]methyl]-4-fluorobutanoate (PubChem CID 66725982) has the molecular formula C17H24FNO4 and a molecular weight of 325.38 g/mol. Its IUPAC name is methyl 3-[[benzyl-(2-ethoxy-2-oxoethyl)amino]methyl]-4-fluorobutanoate.

Molecular Properties

Compound Namemethyl 3-[[benzyl-(2-ethoxy-2-oxoethyl)amino]methyl]-4-fluorobutanoate
PubChem CID66725982
Molecular FormulaC17H24FNO4
Molecular Weight325.38 g/mol
Exact Mass325.17
IUPAC Namemethyl 3-[[benzyl-(2-ethoxy-2-oxoethyl)amino]methyl]-4-fluorobutanoate
SMILESCCOC(=O)CN(Cc1ccccc1)CC(CF)CC(=O)OC
InChIInChI=1S/C17H24FNO4/c1-3-23-17(21)13-19(11-14-7-5-4-6-8-14)12-15(10-18)9-16(20)22-2/h4-8,15H,3,9-13H2,1-2H3
InChIKeyYVGRVQZKHIRRJD-UHFFFAOYSA-N
XLogP2.20
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.38
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[benzyl-(2-ethoxy-2-oxoethyl)amino]methyl]-4-fluorobutanoate?
The IUPAC name of methyl 3-[[benzyl-(2-ethoxy-2-oxoethyl)amino]methyl]-4-fluorobutanoate (CID 66725982) is methyl 3-[[benzyl-(2-ethoxy-2-oxoethyl)amino]methyl]-4-fluorobutanoate.
What is the SMILES notation for methyl 3-[[benzyl-(2-ethoxy-2-oxoethyl)amino]methyl]-4-fluorobutanoate?
The canonical SMILES for methyl 3-[[benzyl-(2-ethoxy-2-oxoethyl)amino]methyl]-4-fluorobutanoate is CCOC(=O)CN(Cc1ccccc1)CC(CF)CC(=O)OC.
What is the InChIKey of methyl 3-[[benzyl-(2-ethoxy-2-oxoethyl)amino]methyl]-4-fluorobutanoate?
The InChIKey is YVGRVQZKHIRRJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24FNO4/c1-3-23-17(21)13-19(11-14-7-5-4-6-8-14)12-15(10-18)9-16(20)22-2/h4-8,15H,3,9-13H2,1-2H3.
What are the key properties of methyl 3-[[benzyl-(2-ethoxy-2-oxoethyl)amino]methyl]-4-fluorobutanoate?
methyl 3-[[benzyl-(2-ethoxy-2-oxoethyl)amino]methyl]-4-fluorobutanoate has a molecular weight of 325.38 g/mol, XLogP of 2.20, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[benzyl-(2-ethoxy-2-oxoethyl)amino]methyl]-4-fluorobutanoate is sourced from PubChem (CID 66725982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).