[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 3-fluoro-4-methoxybenzoate

C18H18FNO4 — CID 7991598

IUPAC[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 3-fluoro-4-methoxybenzoate
SMILESCOc1ccc(C(=O)O[C@@H](C)C(=O)Nc2ccc(C)cc2)cc1F
InChIInChI=1S/C18H18FNO4/c1-11-4-7-14(8-5-11)20-17(21)12(2)24-18(22)13-6-9-16(23-3)15(19)10-13/h4-10,12H,1-3H3,(H,20,21)/t12-/m0/s1
InChIKeyHVMDWZNVDIHDEK-LBPRGKRZSA-N
MW331.34 g/mol
LogP3.33
Rot. Bonds5

About [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 3-fluoro-4-methoxybenzoate

[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 3-fluoro-4-methoxybenzoate (PubChem CID 7991598) has the molecular formula C18H18FNO4 and a molecular weight of 331.34 g/mol. Its IUPAC name is [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 3-fluoro-4-methoxybenzoate.

Molecular Properties

Compound Name[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 3-fluoro-4-methoxybenzoate
PubChem CID7991598
Molecular FormulaC18H18FNO4
Molecular Weight331.34 g/mol
Exact Mass331.12
IUPAC Name[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 3-fluoro-4-methoxybenzoate
SMILESCOc1ccc(C(=O)O[C@@H](C)C(=O)Nc2ccc(C)cc2)cc1F
InChIInChI=1S/C18H18FNO4/c1-11-4-7-14(8-5-11)20-17(21)12(2)24-18(22)13-6-9-16(23-3)15(19)10-13/h4-10,12H,1-3H3,(H,20,21)/t12-/m0/s1
InChIKeyHVMDWZNVDIHDEK-LBPRGKRZSA-N
XLogP3.33
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.34
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 3-fluoro-4-methoxybenzoate
CID 9310033
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3,4-dimethoxybenzoate
CID 2099281
[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 3-fluoro-4-methoxybenzoate
CID 7523134
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2,5-dimethoxybenzoate
CID 7561093
[(2R)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 3-fluoro-4-methoxybenzoate
CID 7991700
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-fluoro-4-methoxybenzoate
CID 8702609
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-ethoxy-4-methoxybenzoate
CID 7903241
[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 4-methylbenzoate
CID 2506364
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 4-ethoxy-3-methoxybenzoate
CID 7416196
[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 4-methoxy-3-(methylsulfamoyl)benzoate
CID 7974481
[(2R)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] 4-methylbenzoate
CID 7972023
[(2R)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 3-fluoro-4-methoxybenzoate
CID 9310120

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 3-fluoro-4-methoxybenzoate?
The IUPAC name of [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 3-fluoro-4-methoxybenzoate (CID 7991598) is [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 3-fluoro-4-methoxybenzoate.
What is the SMILES notation for [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 3-fluoro-4-methoxybenzoate?
The canonical SMILES for [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 3-fluoro-4-methoxybenzoate is COc1ccc(C(=O)O[C@@H](C)C(=O)Nc2ccc(C)cc2)cc1F.
What is the InChIKey of [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 3-fluoro-4-methoxybenzoate?
The InChIKey is HVMDWZNVDIHDEK-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H18FNO4/c1-11-4-7-14(8-5-11)20-17(21)12(2)24-18(22)13-6-9-16(23-3)15(19)10-13/h4-10,12H,1-3H3,(H,20,21)/t12-/m0/s1.
What are the key properties of [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 3-fluoro-4-methoxybenzoate?
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 3-fluoro-4-methoxybenzoate has a molecular weight of 331.34 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 3-fluoro-4-methoxybenzoate is sourced from PubChem (CID 7991598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).