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

C17H16FNO4 — CID 8612332

IUPAC[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 3-fluorobenzoate
SMILESCOc1cccc(NC(=O)[C@H](C)OC(=O)c2cccc(F)c2)c1
InChIInChI=1S/C17H16FNO4/c1-11(23-17(21)12-5-3-6-13(18)9-12)16(20)19-14-7-4-8-15(10-14)22-2/h3-11H,1-2H3,(H,19,20)/t11-/m0/s1
InChIKeyOTSGGKGRUFEYBM-NSHDSACASA-N
MW317.32 g/mol
LogP3.02
Rot. Bonds5

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

[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 3-fluorobenzoate (PubChem CID 8612332) has the molecular formula C17H16FNO4 and a molecular weight of 317.32 g/mol. Its IUPAC name is [(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 3-fluorobenzoate.

Molecular Properties

Compound Name[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 3-fluorobenzoate
PubChem CID8612332
Molecular FormulaC17H16FNO4
Molecular Weight317.32 g/mol
Exact Mass317.11
IUPAC Name[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 3-fluorobenzoate
SMILESCOc1cccc(NC(=O)[C@H](C)OC(=O)c2cccc(F)c2)c1
InChIInChI=1S/C17H16FNO4/c1-11(23-17(21)12-5-3-6-13(18)9-12)16(20)19-14-7-4-8-15(10-14)22-2/h3-11H,1-2H3,(H,19,20)/t11-/m0/s1
InChIKeyOTSGGKGRUFEYBM-NSHDSACASA-N
XLogP3.02
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.32
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R)-1-anilino-1-oxopropan-2-yl] 3-fluorobenzoate
CID 2523840
[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 3-(trifluoromethyl)benzoate
CID 7838862
[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 4-methylsulfanylbenzoate
CID 8507735
[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 4-(trifluoromethoxy)benzoate
CID 8661639
[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 4-(trifluoromethyl)benzoate
CID 7838427
[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 4-propan-2-yloxybenzoate
CID 7193392
[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 2-fluorobenzoate
CID 7864189
[(2S)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 3-acetamidobenzoate
CID 41323985
[(2S)-1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 3-fluorobenzoate
CID 2523892
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 3-(carbamoylamino)benzoate
CID 8803967
[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 3-methoxy-4-(2-methylpropoxy)benzoate
CID 7194627
[1-(3-fluoroanilino)-1-oxopropan-2-yl] 4-ethoxy-3-methoxybenzoate
CID 46623941

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 3-fluorobenzoate?
The IUPAC name of [(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 3-fluorobenzoate (CID 8612332) is [(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 3-fluorobenzoate.
What is the SMILES notation for [(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 3-fluorobenzoate?
The canonical SMILES for [(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 3-fluorobenzoate is COc1cccc(NC(=O)[C@H](C)OC(=O)c2cccc(F)c2)c1.
What is the InChIKey of [(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 3-fluorobenzoate?
The InChIKey is OTSGGKGRUFEYBM-NSHDSACASA-N. The full InChI is InChI=1S/C17H16FNO4/c1-11(23-17(21)12-5-3-6-13(18)9-12)16(20)19-14-7-4-8-15(10-14)22-2/h3-11H,1-2H3,(H,19,20)/t11-/m0/s1.
What are the key properties of [(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 3-fluorobenzoate?
[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 3-fluorobenzoate has a molecular weight of 317.32 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 3-fluorobenzoate is sourced from PubChem (CID 8612332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).