[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-fluorobenzoate

C17H16FNO3 — CID 7508657

IUPAC[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-fluorobenzoate
SMILESCc1cccc(NC(=O)[C@H](C)OC(=O)c2ccccc2F)c1
InChIInChI=1S/C17H16FNO3/c1-11-6-5-7-13(10-11)19-16(20)12(2)22-17(21)14-8-3-4-9-15(14)18/h3-10,12H,1-2H3,(H,19,20)/t12-/m0/s1
InChIKeyVQHJKUNGPIGINH-LBPRGKRZSA-N
MW301.32 g/mol
LogP3.32
Rot. Bonds4

About [(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-fluorobenzoate

[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-fluorobenzoate (PubChem CID 7508657) has the molecular formula C17H16FNO3 and a molecular weight of 301.32 g/mol. Its IUPAC name is [(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-fluorobenzoate.

Molecular Properties

Compound Name[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-fluorobenzoate
PubChem CID7508657
Molecular FormulaC17H16FNO3
Molecular Weight301.32 g/mol
Exact Mass301.11
IUPAC Name[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-fluorobenzoate
SMILESCc1cccc(NC(=O)[C@H](C)OC(=O)c2ccccc2F)c1
InChIInChI=1S/C17H16FNO3/c1-11-6-5-7-13(10-11)19-16(20)12(2)22-17(21)14-8-3-4-9-15(14)18/h3-10,12H,1-2H3,(H,19,20)/t12-/m0/s1
InChIKeyVQHJKUNGPIGINH-LBPRGKRZSA-N
XLogP3.32
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.32
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-bromobenzoate
CID 7476825
[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 2-fluorobenzoate
CID 7864189
[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2,4-dimethylbenzoate
CID 7796082
[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate
CID 8837465
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-fluorobenzoate
CID 7508676
[1-(3-methylanilino)-1-oxopropan-2-yl] 2-fluoro-5-(methylsulfamoyl)benzoate
CID 18104176
[(2S)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 2-fluorobenzoate
CID 7864249
[1-(3-methylanilino)-1-oxopropan-2-yl] 5-chloro-2-hydroxybenzoate
CID 42900975
[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-(phenoxymethyl)benzoate
CID 7653379
[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 3,5-dimethylbenzoate
CID 7749160
[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 2-fluorobenzoate
CID 7508540
2-O-[1-(3-fluoroanilino)-1-oxopropan-2-yl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56505644

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-fluorobenzoate?
The IUPAC name of [(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-fluorobenzoate (CID 7508657) is [(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-fluorobenzoate.
What is the SMILES notation for [(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-fluorobenzoate?
The canonical SMILES for [(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-fluorobenzoate is Cc1cccc(NC(=O)[C@H](C)OC(=O)c2ccccc2F)c1.
What is the InChIKey of [(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-fluorobenzoate?
The InChIKey is VQHJKUNGPIGINH-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H16FNO3/c1-11-6-5-7-13(10-11)19-16(20)12(2)22-17(21)14-8-3-4-9-15(14)18/h3-10,12H,1-2H3,(H,19,20)/t12-/m0/s1.
What are the key properties of [(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-fluorobenzoate?
[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-fluorobenzoate has a molecular weight of 301.32 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-fluorobenzoate is sourced from PubChem (CID 7508657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).