[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2,3,4-trimethoxybenzoate

C19H20FNO6 — CID 8611125

IUPAC[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2,3,4-trimethoxybenzoate
SMILESCOc1ccc(C(=O)O[C@@H](C)C(=O)Nc2ccc(F)cc2)c(OC)c1OC
InChIInChI=1S/C19H20FNO6/c1-11(18(22)21-13-7-5-12(20)6-8-13)27-19(23)14-9-10-15(24-2)17(26-4)16(14)25-3/h5-11H,1-4H3,(H,21,22)/t11-/m0/s1
InChIKeyAQTDIUYLRZVDMF-NSHDSACASA-N
MW377.37 g/mol
LogP3.04
Rot. Bonds7

About [(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2,3,4-trimethoxybenzoate

[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2,3,4-trimethoxybenzoate (PubChem CID 8611125) has the molecular formula C19H20FNO6 and a molecular weight of 377.37 g/mol. Its IUPAC name is [(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2,3,4-trimethoxybenzoate.

Molecular Properties

Compound Name[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2,3,4-trimethoxybenzoate
PubChem CID8611125
Molecular FormulaC19H20FNO6
Molecular Weight377.37 g/mol
Exact Mass377.13
IUPAC Name[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2,3,4-trimethoxybenzoate
SMILESCOc1ccc(C(=O)O[C@@H](C)C(=O)Nc2ccc(F)cc2)c(OC)c1OC
InChIInChI=1S/C19H20FNO6/c1-11(18(22)21-13-7-5-12(20)6-8-13)27-19(23)14-9-10-15(24-2)17(26-4)16(14)25-3/h5-11H,1-4H3,(H,21,22)/t11-/m0/s1
InChIKeyAQTDIUYLRZVDMF-NSHDSACASA-N
XLogP3.04
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.37
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2,3,4-trimethoxybenzoate
CID 7758496
[1-(3-acetylanilino)-1-oxopropan-2-yl] 2,3,4-trimethoxybenzoate
CID 42900821
[1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 2,3-dimethoxybenzoate
CID 42972959
[(2R)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 4-methoxynaphthalene-1-carboxylate
CID 9003015
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-fluoro-4-methoxybenzoate
CID 7490933
[(2R)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 4-methoxynaphthalene-1-carboxylate
CID 9003082
[(2S)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 4-methoxynaphthalene-1-carboxylate
CID 9003079
[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 4-methoxynaphthalene-1-carboxylate
CID 8596984
[1-(2-chloroanilino)-1-oxopropan-2-yl] 2,3,4-trimethoxybenzoate
CID 46619461
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-fluorobenzoate
CID 7508676
[(2S)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 4-methoxynaphthalene-1-carboxylate
CID 9003063
4-O-[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7296570

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2,3,4-trimethoxybenzoate?
The IUPAC name of [(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2,3,4-trimethoxybenzoate (CID 8611125) is [(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2,3,4-trimethoxybenzoate.
What is the SMILES notation for [(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2,3,4-trimethoxybenzoate?
The canonical SMILES for [(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2,3,4-trimethoxybenzoate is COc1ccc(C(=O)O[C@@H](C)C(=O)Nc2ccc(F)cc2)c(OC)c1OC.
What is the InChIKey of [(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2,3,4-trimethoxybenzoate?
The InChIKey is AQTDIUYLRZVDMF-NSHDSACASA-N. The full InChI is InChI=1S/C19H20FNO6/c1-11(18(22)21-13-7-5-12(20)6-8-13)27-19(23)14-9-10-15(24-2)17(26-4)16(14)25-3/h5-11H,1-4H3,(H,21,22)/t11-/m0/s1.
What are the key properties of [(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2,3,4-trimethoxybenzoate?
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2,3,4-trimethoxybenzoate has a molecular weight of 377.37 g/mol, XLogP of 3.04, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2,3,4-trimethoxybenzoate is sourced from PubChem (CID 8611125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).