[(2S)-1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 3-amino-4-ethylbenzoate

C20H23FN2O3 — CID 95788331

IUPAC[(2S)-1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 3-amino-4-ethylbenzoate
SMILESCCc1ccc(C(=O)O[C@@H](C)C(=O)N(C)Cc2cccc(F)c2)cc1N
InChIInChI=1S/C20H23FN2O3/c1-4-15-8-9-16(11-18(15)22)20(25)26-13(2)19(24)23(3)12-14-6-5-7-17(21)10-14/h5-11,13H,4,12,22H2,1-3H3/t13-/m0/s1
InChIKeyNRRAFRIVTJHYDK-ZDUSSCGKSA-N
MW358.41 g/mol
LogP3.17
Rot. Bonds6

About [(2S)-1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 3-amino-4-ethylbenzoate

[(2S)-1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 3-amino-4-ethylbenzoate (PubChem CID 95788331) has the molecular formula C20H23FN2O3 and a molecular weight of 358.41 g/mol. Its IUPAC name is [(2S)-1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 3-amino-4-ethylbenzoate.

Molecular Properties

Compound Name[(2S)-1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 3-amino-4-ethylbenzoate
PubChem CID95788331
Molecular FormulaC20H23FN2O3
Molecular Weight358.41 g/mol
Exact Mass358.17
IUPAC Name[(2S)-1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 3-amino-4-ethylbenzoate
SMILESCCc1ccc(C(=O)O[C@@H](C)C(=O)N(C)Cc2cccc(F)c2)cc1N
InChIInChI=1S/C20H23FN2O3/c1-4-15-8-9-16(11-18(15)22)20(25)26-13(2)19(24)23(3)12-14-6-5-7-17(21)10-14/h5-11,13H,4,12,22H2,1-3H3/t13-/m0/s1
InChIKeyNRRAFRIVTJHYDK-ZDUSSCGKSA-N
XLogP3.17
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.41
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

[1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 3-(dimethylsulfamoyl)benzoate
CID 46813893
[1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 4-chloro-3-(dimethylsulfamoyl)benzoate
CID 55373351
[1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 2,3-dimethyl-1H-indole-5-carboxylate
CID 46814706
[1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 2-butyl-1,3-dioxoisoindole-5-carboxylate
CID 43028441
2-ethoxy-N-[(3-fluorophenyl)methyl]-N-methylpropanamide
CID 86985470
[1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate
CID 55373626
[1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 3-[ethyl(phenyl)sulfamoyl]benzoate
CID 55374061
[1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 46814437
[1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 2-(2-chlorophenyl)acetate
CID 55374090
[(2R)-1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate
CID 8508513
[1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 3,6-dichloropyridine-2-carboxylate
CID 55374009
[1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 5-[(4-fluorophenoxy)methyl]furan-2-carboxylate
CID 46814083

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 3-amino-4-ethylbenzoate?
The IUPAC name of [(2S)-1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 3-amino-4-ethylbenzoate (CID 95788331) is [(2S)-1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 3-amino-4-ethylbenzoate.
What is the SMILES notation for [(2S)-1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 3-amino-4-ethylbenzoate?
The canonical SMILES for [(2S)-1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 3-amino-4-ethylbenzoate is CCc1ccc(C(=O)O[C@@H](C)C(=O)N(C)Cc2cccc(F)c2)cc1N.
What is the InChIKey of [(2S)-1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 3-amino-4-ethylbenzoate?
The InChIKey is NRRAFRIVTJHYDK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H23FN2O3/c1-4-15-8-9-16(11-18(15)22)20(25)26-13(2)19(24)23(3)12-14-6-5-7-17(21)10-14/h5-11,13H,4,12,22H2,1-3H3/t13-/m0/s1.
What are the key properties of [(2S)-1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 3-amino-4-ethylbenzoate?
[(2S)-1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 3-amino-4-ethylbenzoate has a molecular weight of 358.41 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 3-amino-4-ethylbenzoate is sourced from PubChem (CID 95788331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).