[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-phenylsulfanylpropanoate

C19H20FNO3S — CID 55398771

IUPAC[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-phenylsulfanylpropanoate
SMILESCN(Cc1ccccc1F)C(=O)COC(=O)CCSc1ccccc1
InChIInChI=1S/C19H20FNO3S/c1-21(13-15-7-5-6-10-17(15)20)18(22)14-24-19(23)11-12-25-16-8-3-2-4-9-16/h2-10H,11-14H2,1H3
InChIKeyHRFQCXUISJVPTE-UHFFFAOYSA-N
MW361.44 g/mol
LogP3.51
Rot. Bonds8

About [2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-phenylsulfanylpropanoate

[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-phenylsulfanylpropanoate (PubChem CID 55398771) has the molecular formula C19H20FNO3S and a molecular weight of 361.44 g/mol. Its IUPAC name is [2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-phenylsulfanylpropanoate.

Molecular Properties

Compound Name[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-phenylsulfanylpropanoate
PubChem CID55398771
Molecular FormulaC19H20FNO3S
Molecular Weight361.44 g/mol
Exact Mass361.11
IUPAC Name[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-phenylsulfanylpropanoate
SMILESCN(Cc1ccccc1F)C(=O)COC(=O)CCSc1ccccc1
InChIInChI=1S/C19H20FNO3S/c1-21(13-15-7-5-6-10-17(15)20)18(22)14-24-19(23)11-12-25-16-8-3-2-4-9-16/h2-10H,11-14H2,1H3
InChIKeyHRFQCXUISJVPTE-UHFFFAOYSA-N
XLogP3.51
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-phenylsulfanylpropanoate?
The IUPAC name of [2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-phenylsulfanylpropanoate (CID 55398771) is [2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-phenylsulfanylpropanoate.
What is the SMILES notation for [2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-phenylsulfanylpropanoate?
The canonical SMILES for [2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-phenylsulfanylpropanoate is CN(Cc1ccccc1F)C(=O)COC(=O)CCSc1ccccc1.
What is the InChIKey of [2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-phenylsulfanylpropanoate?
The InChIKey is HRFQCXUISJVPTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FNO3S/c1-21(13-15-7-5-6-10-17(15)20)18(22)14-24-19(23)11-12-25-16-8-3-2-4-9-16/h2-10H,11-14H2,1H3.
What are the key properties of [2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-phenylsulfanylpropanoate?
[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-phenylsulfanylpropanoate has a molecular weight of 361.44 g/mol, XLogP of 3.51, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-phenylsulfanylpropanoate is sourced from PubChem (CID 55398771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).