methyl 3-(benzylamino)-3-(2-fluorophenyl)propanoate

C17H18FNO2 — CID 23067225

IUPACmethyl 3-(benzylamino)-3-(2-fluorophenyl)propanoate
SMILESCOC(=O)CC(NCc1ccccc1)c1ccccc1F
InChIInChI=1S/C17H18FNO2/c1-21-17(20)11-16(14-9-5-6-10-15(14)18)19-12-13-7-3-2-4-8-13/h2-10,16,19H,11-12H2,1H3
InChIKeyRTZJQCDVVZOHNX-UHFFFAOYSA-N
MW287.33 g/mol
LogP3.22
Rot. Bonds6

About methyl 3-(benzylamino)-3-(2-fluorophenyl)propanoate

methyl 3-(benzylamino)-3-(2-fluorophenyl)propanoate (PubChem CID 23067225) has the molecular formula C17H18FNO2 and a molecular weight of 287.33 g/mol. Its IUPAC name is methyl 3-(benzylamino)-3-(2-fluorophenyl)propanoate.

Molecular Properties

Compound Namemethyl 3-(benzylamino)-3-(2-fluorophenyl)propanoate
PubChem CID23067225
Molecular FormulaC17H18FNO2
Molecular Weight287.33 g/mol
Exact Mass287.13
IUPAC Namemethyl 3-(benzylamino)-3-(2-fluorophenyl)propanoate
SMILESCOC(=O)CC(NCc1ccccc1)c1ccccc1F
InChIInChI=1S/C17H18FNO2/c1-21-17(20)11-16(14-9-5-6-10-15(14)18)19-12-13-7-3-2-4-8-13/h2-10,16,19H,11-12H2,1H3
InChIKeyRTZJQCDVVZOHNX-UHFFFAOYSA-N
XLogP3.22
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.33
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(benzylamino)-3-(2-fluorophenyl)propanoate?
The IUPAC name of methyl 3-(benzylamino)-3-(2-fluorophenyl)propanoate (CID 23067225) is methyl 3-(benzylamino)-3-(2-fluorophenyl)propanoate.
What is the SMILES notation for methyl 3-(benzylamino)-3-(2-fluorophenyl)propanoate?
The canonical SMILES for methyl 3-(benzylamino)-3-(2-fluorophenyl)propanoate is COC(=O)CC(NCc1ccccc1)c1ccccc1F.
What is the InChIKey of methyl 3-(benzylamino)-3-(2-fluorophenyl)propanoate?
The InChIKey is RTZJQCDVVZOHNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FNO2/c1-21-17(20)11-16(14-9-5-6-10-15(14)18)19-12-13-7-3-2-4-8-13/h2-10,16,19H,11-12H2,1H3.
What are the key properties of methyl 3-(benzylamino)-3-(2-fluorophenyl)propanoate?
methyl 3-(benzylamino)-3-(2-fluorophenyl)propanoate has a molecular weight of 287.33 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(benzylamino)-3-(2-fluorophenyl)propanoate is sourced from PubChem (CID 23067225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).