methyl 3-(dibenzylamino)-2-fluoropropanoate

C18H20FNO2 — CID 22178371

IUPACmethyl 3-(dibenzylamino)-2-fluoropropanoate
SMILESCOC(=O)C(F)CN(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C18H20FNO2/c1-22-18(21)17(19)14-20(12-15-8-4-2-5-9-15)13-16-10-6-3-7-11-16/h2-11,17H,12-14H2,1H3
InChIKeyOBKSTEOVEUUBBH-UHFFFAOYSA-N
MW301.36 g/mol
LogP3.20
Rot. Bonds7

About methyl 3-(dibenzylamino)-2-fluoropropanoate

methyl 3-(dibenzylamino)-2-fluoropropanoate (PubChem CID 22178371) has the molecular formula C18H20FNO2 and a molecular weight of 301.36 g/mol. Its IUPAC name is methyl 3-(dibenzylamino)-2-fluoropropanoate.

Molecular Properties

Compound Namemethyl 3-(dibenzylamino)-2-fluoropropanoate
PubChem CID22178371
Molecular FormulaC18H20FNO2
Molecular Weight301.36 g/mol
Exact Mass301.15
IUPAC Namemethyl 3-(dibenzylamino)-2-fluoropropanoate
SMILESCOC(=O)C(F)CN(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C18H20FNO2/c1-22-18(21)17(19)14-20(12-15-8-4-2-5-9-15)13-16-10-6-3-7-11-16/h2-11,17H,12-14H2,1H3
InChIKeyOBKSTEOVEUUBBH-UHFFFAOYSA-N
XLogP3.20
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.36
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 3-(dibenzylamino)-2-fluoropropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-(dibenzylamino)-2-fluoropropanoate?
The IUPAC name of methyl 3-(dibenzylamino)-2-fluoropropanoate (CID 22178371) is methyl 3-(dibenzylamino)-2-fluoropropanoate.
What is the SMILES notation for methyl 3-(dibenzylamino)-2-fluoropropanoate?
The canonical SMILES for methyl 3-(dibenzylamino)-2-fluoropropanoate is COC(=O)C(F)CN(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of methyl 3-(dibenzylamino)-2-fluoropropanoate?
The InChIKey is OBKSTEOVEUUBBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FNO2/c1-22-18(21)17(19)14-20(12-15-8-4-2-5-9-15)13-16-10-6-3-7-11-16/h2-11,17H,12-14H2,1H3.
What are the key properties of methyl 3-(dibenzylamino)-2-fluoropropanoate?
methyl 3-(dibenzylamino)-2-fluoropropanoate has a molecular weight of 301.36 g/mol, XLogP of 3.20, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(dibenzylamino)-2-fluoropropanoate is sourced from PubChem (CID 22178371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).