methyl 2-[2-(dibenzylamino)ethoxy]-2-fluorobutanoate

C21H26FNO3 — CID 176922372

IUPACmethyl 2-[2-(dibenzylamino)ethoxy]-2-fluorobutanoate
SMILESCCC(F)(OCCN(Cc1ccccc1)Cc1ccccc1)C(=O)OC
InChIInChI=1S/C21H26FNO3/c1-3-21(22,20(24)25-2)26-15-14-23(16-18-10-6-4-7-11-18)17-19-12-8-5-9-13-19/h4-13H,3,14-17H2,1-2H3
InChIKeyXHBMZDOBTMDXOJ-UHFFFAOYSA-N
MW359.44 g/mol
LogP3.95
Rot. Bonds10

About methyl 2-[2-(dibenzylamino)ethoxy]-2-fluorobutanoate

methyl 2-[2-(dibenzylamino)ethoxy]-2-fluorobutanoate (PubChem CID 176922372) has the molecular formula C21H26FNO3 and a molecular weight of 359.44 g/mol. Its IUPAC name is methyl 2-[2-(dibenzylamino)ethoxy]-2-fluorobutanoate.

Molecular Properties

Compound Namemethyl 2-[2-(dibenzylamino)ethoxy]-2-fluorobutanoate
PubChem CID176922372
Molecular FormulaC21H26FNO3
Molecular Weight359.44 g/mol
Exact Mass359.19
IUPAC Namemethyl 2-[2-(dibenzylamino)ethoxy]-2-fluorobutanoate
SMILESCCC(F)(OCCN(Cc1ccccc1)Cc1ccccc1)C(=O)OC
InChIInChI=1S/C21H26FNO3/c1-3-21(22,20(24)25-2)26-15-14-23(16-18-10-6-4-7-11-18)17-19-12-8-5-9-13-19/h4-13H,3,14-17H2,1-2H3
InChIKeyXHBMZDOBTMDXOJ-UHFFFAOYSA-N
XLogP3.95
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.44
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 11776829
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CID 70692612
N-benzyl-N-methyl-2-(3-phenylpropoxy)ethanamine;oxalic acid
CID 70694657
Ethyl 2-(dibenzylamino)acetate
CID 3553452
Ethyl 3-(dibenzylamino)-2,2-difluoropropanoate
CID 11256065
Methyl 4-(dibenzylamino)butanoate
CID 78877468
Methyl 4-(cinnamyl(4-fluorobenzyl)amino)butanoate
CID 122529882
N,N-Dibenzyl glycine methyl ester
CID 4990071
Methyl (2R)-3-(dibenzylamino)-2-fluoropropanoate
CID 11688055
Ethanol, 2-(bis(phenylmethyl)amino)-, 1-acetate
CID 88097
diethyl (2S,3S)-2-(dibenzylamino)-3-fluorobutanedioate
CID 101994066
Ethyl 2-[benzyl-(1-fluoro-4-phenylbutan-2-yl)amino]acetate
CID 177853332

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(dibenzylamino)ethoxy]-2-fluorobutanoate?
The IUPAC name of methyl 2-[2-(dibenzylamino)ethoxy]-2-fluorobutanoate (CID 176922372) is methyl 2-[2-(dibenzylamino)ethoxy]-2-fluorobutanoate.
What is the SMILES notation for methyl 2-[2-(dibenzylamino)ethoxy]-2-fluorobutanoate?
The canonical SMILES for methyl 2-[2-(dibenzylamino)ethoxy]-2-fluorobutanoate is CCC(F)(OCCN(Cc1ccccc1)Cc1ccccc1)C(=O)OC.
What is the InChIKey of methyl 2-[2-(dibenzylamino)ethoxy]-2-fluorobutanoate?
The InChIKey is XHBMZDOBTMDXOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FNO3/c1-3-21(22,20(24)25-2)26-15-14-23(16-18-10-6-4-7-11-18)17-19-12-8-5-9-13-19/h4-13H,3,14-17H2,1-2H3.
What are the key properties of methyl 2-[2-(dibenzylamino)ethoxy]-2-fluorobutanoate?
methyl 2-[2-(dibenzylamino)ethoxy]-2-fluorobutanoate has a molecular weight of 359.44 g/mol, XLogP of 3.95, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(dibenzylamino)ethoxy]-2-fluorobutanoate is sourced from PubChem (CID 176922372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).