[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2,3-dimethylbenzoate

C18H18FNO3 — CID 2572120

IUPAC[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2,3-dimethylbenzoate
SMILESCc1cccc(C(=O)O[C@@H](C)C(=O)Nc2ccccc2F)c1C
InChIInChI=1S/C18H18FNO3/c1-11-7-6-8-14(12(11)2)18(22)23-13(3)17(21)20-16-10-5-4-9-15(16)19/h4-10,13H,1-3H3,(H,20,21)/t13-/m0/s1
InChIKeyIUPRPTNUFXYYMS-ZDUSSCGKSA-N
MW315.34 g/mol
LogP3.63
Rot. Bonds4

About [(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2,3-dimethylbenzoate

[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2,3-dimethylbenzoate (PubChem CID 2572120) has the molecular formula C18H18FNO3 and a molecular weight of 315.34 g/mol. Its IUPAC name is [(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2,3-dimethylbenzoate.

Molecular Properties

Compound Name[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2,3-dimethylbenzoate
PubChem CID2572120
Molecular FormulaC18H18FNO3
Molecular Weight315.34 g/mol
Exact Mass315.13
IUPAC Name[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2,3-dimethylbenzoate
SMILESCc1cccc(C(=O)O[C@@H](C)C(=O)Nc2ccccc2F)c1C
InChIInChI=1S/C18H18FNO3/c1-11-7-6-8-14(12(11)2)18(22)23-13(3)17(21)20-16-10-5-4-9-15(16)19/h4-10,13H,1-3H3,(H,20,21)/t13-/m0/s1
InChIKeyIUPRPTNUFXYYMS-ZDUSSCGKSA-N
XLogP3.63
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.34
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2,3-dimethylbenzoate
CID 2572118
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2,3-dimethylbenzoate
CID 7765207
[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2,3-dimethylbenzoate
CID 7968311
[(2S)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2,3-dimethylbenzoate
CID 7765215
[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-[(S)-methylsulfinyl]benzoate
CID 11926992
[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] benzoate
CID 2516964
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2,3-dimethylbenzoate
CID 2534576
[(2S)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 2-fluorobenzoate
CID 7864190
[1-(2-fluoroanilino)-1-oxopropan-2-yl] 1,3-benzoxazole-4-carboxylate
CID 23916024
[1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 2-methylbenzoate
CID 4108022
[(2R)-1-(4-bromoanilino)-1-oxopropan-2-yl] 2,3-dimethylbenzoate
CID 7765177
[1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-hydroxy-3-methylbenzoate
CID 16530388

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2,3-dimethylbenzoate?
The IUPAC name of [(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2,3-dimethylbenzoate (CID 2572120) is [(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2,3-dimethylbenzoate.
What is the SMILES notation for [(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2,3-dimethylbenzoate?
The canonical SMILES for [(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2,3-dimethylbenzoate is Cc1cccc(C(=O)O[C@@H](C)C(=O)Nc2ccccc2F)c1C.
What is the InChIKey of [(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2,3-dimethylbenzoate?
The InChIKey is IUPRPTNUFXYYMS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H18FNO3/c1-11-7-6-8-14(12(11)2)18(22)23-13(3)17(21)20-16-10-5-4-9-15(16)19/h4-10,13H,1-3H3,(H,20,21)/t13-/m0/s1.
What are the key properties of [(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2,3-dimethylbenzoate?
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2,3-dimethylbenzoate has a molecular weight of 315.34 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2,3-dimethylbenzoate is sourced from PubChem (CID 2572120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).