methyl 3-(benzylamino)-4-(2-fluorophenyl)butanoate

C18H20FNO2 — CID 23067180

IUPACmethyl 3-(benzylamino)-4-(2-fluorophenyl)butanoate
SMILESCOC(=O)CC(Cc1ccccc1F)NCc1ccccc1
InChIInChI=1S/C18H20FNO2/c1-22-18(21)12-16(11-15-9-5-6-10-17(15)19)20-13-14-7-3-2-4-8-14/h2-10,16,20H,11-13H2,1H3
InChIKeyZLKLNYVOKHIAJJ-UHFFFAOYSA-N
MW301.36 g/mol
LogP3.09
Rot. Bonds7

About methyl 3-(benzylamino)-4-(2-fluorophenyl)butanoate

methyl 3-(benzylamino)-4-(2-fluorophenyl)butanoate (PubChem CID 23067180) has the molecular formula C18H20FNO2 and a molecular weight of 301.36 g/mol. Its IUPAC name is methyl 3-(benzylamino)-4-(2-fluorophenyl)butanoate.

Molecular Properties

Compound Namemethyl 3-(benzylamino)-4-(2-fluorophenyl)butanoate
PubChem CID23067180
Molecular FormulaC18H20FNO2
Molecular Weight301.36 g/mol
Exact Mass301.15
IUPAC Namemethyl 3-(benzylamino)-4-(2-fluorophenyl)butanoate
SMILESCOC(=O)CC(Cc1ccccc1F)NCc1ccccc1
InChIInChI=1S/C18H20FNO2/c1-22-18(21)12-16(11-15-9-5-6-10-17(15)19)20-13-14-7-3-2-4-8-14/h2-10,16,20H,11-13H2,1H3
InChIKeyZLKLNYVOKHIAJJ-UHFFFAOYSA-N
XLogP3.09
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.36
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(benzylamino)-4-(2-fluorophenyl)butanoate?
The IUPAC name of methyl 3-(benzylamino)-4-(2-fluorophenyl)butanoate (CID 23067180) is methyl 3-(benzylamino)-4-(2-fluorophenyl)butanoate.
What is the SMILES notation for methyl 3-(benzylamino)-4-(2-fluorophenyl)butanoate?
The canonical SMILES for methyl 3-(benzylamino)-4-(2-fluorophenyl)butanoate is COC(=O)CC(Cc1ccccc1F)NCc1ccccc1.
What is the InChIKey of methyl 3-(benzylamino)-4-(2-fluorophenyl)butanoate?
The InChIKey is ZLKLNYVOKHIAJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FNO2/c1-22-18(21)12-16(11-15-9-5-6-10-17(15)19)20-13-14-7-3-2-4-8-14/h2-10,16,20H,11-13H2,1H3.
What are the key properties of methyl 3-(benzylamino)-4-(2-fluorophenyl)butanoate?
methyl 3-(benzylamino)-4-(2-fluorophenyl)butanoate has a molecular weight of 301.36 g/mol, XLogP of 3.09, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(benzylamino)-4-(2-fluorophenyl)butanoate is sourced from PubChem (CID 23067180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).