[(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 4-(propan-2-yloxymethyl)benzoate

C21H24FNO4 — CID 9382801

IUPAC[(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 4-(propan-2-yloxymethyl)benzoate
SMILESCc1ccc(NC(=O)[C@H](C)OC(=O)c2ccc(COC(C)C)cc2)cc1F
InChIInChI=1S/C21H24FNO4/c1-13(2)26-12-16-6-8-17(9-7-16)21(25)27-15(4)20(24)23-18-10-5-14(3)19(22)11-18/h5-11,13,15H,12H2,1-4H3,(H,23,24)/t15-/m0/s1
InChIKeyVEAPDSWTCRIJFG-HNNXBMFYSA-N
MW373.42 g/mol
LogP4.24
Rot. Bonds7

About [(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 4-(propan-2-yloxymethyl)benzoate

[(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 4-(propan-2-yloxymethyl)benzoate (PubChem CID 9382801) has the molecular formula C21H24FNO4 and a molecular weight of 373.42 g/mol. Its IUPAC name is [(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 4-(propan-2-yloxymethyl)benzoate.

Molecular Properties

Compound Name[(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 4-(propan-2-yloxymethyl)benzoate
PubChem CID9382801
Molecular FormulaC21H24FNO4
Molecular Weight373.42 g/mol
Exact Mass373.17
IUPAC Name[(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 4-(propan-2-yloxymethyl)benzoate
SMILESCc1ccc(NC(=O)[C@H](C)OC(=O)c2ccc(COC(C)C)cc2)cc1F
InChIInChI=1S/C21H24FNO4/c1-13(2)26-12-16-6-8-17(9-7-16)21(25)27-15(4)20(24)23-18-10-5-14(3)19(22)11-18/h5-11,13,15H,12H2,1-4H3,(H,23,24)/t15-/m0/s1
InChIKeyVEAPDSWTCRIJFG-HNNXBMFYSA-N
XLogP4.24
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.42
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 4-(propan-2-yloxymethyl)benzoate
CID 8985937
[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 4-(propan-2-yloxymethyl)benzoate
CID 8985418
[1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 3,4-difluorobenzoate
CID 46617045
[(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] 4-(propan-2-yloxymethyl)benzoate
CID 8985722
[(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 4-(propan-2-yloxymethyl)benzoate
CID 8985951
[(2R)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 4-(propan-2-yloxymethyl)benzoate
CID 9382760
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-(propan-2-yloxymethyl)benzoate
CID 8985979
[(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 4-[[(2S)-oxolan-2-yl]methoxy]benzoate
CID 8562360
[(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 5-chloro-2-fluorobenzoate
CID 8625467
[(2S)-1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl] 3-fluoro-4-methylbenzoate
CID 9386793
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-(methoxymethyl)benzoate
CID 7587765
[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] 3,4-dimethylbenzoate
CID 7793879

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 4-(propan-2-yloxymethyl)benzoate?
The IUPAC name of [(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 4-(propan-2-yloxymethyl)benzoate (CID 9382801) is [(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 4-(propan-2-yloxymethyl)benzoate.
What is the SMILES notation for [(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 4-(propan-2-yloxymethyl)benzoate?
The canonical SMILES for [(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 4-(propan-2-yloxymethyl)benzoate is Cc1ccc(NC(=O)[C@H](C)OC(=O)c2ccc(COC(C)C)cc2)cc1F.
What is the InChIKey of [(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 4-(propan-2-yloxymethyl)benzoate?
The InChIKey is VEAPDSWTCRIJFG-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H24FNO4/c1-13(2)26-12-16-6-8-17(9-7-16)21(25)27-15(4)20(24)23-18-10-5-14(3)19(22)11-18/h5-11,13,15H,12H2,1-4H3,(H,23,24)/t15-/m0/s1.
What are the key properties of [(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 4-(propan-2-yloxymethyl)benzoate?
[(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 4-(propan-2-yloxymethyl)benzoate has a molecular weight of 373.42 g/mol, XLogP of 4.24, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 4-(propan-2-yloxymethyl)benzoate is sourced from PubChem (CID 9382801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).