[(2R)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 3,5-difluorobenzoate

C18H17F2NO4 — CID 8728377

IUPAC[(2R)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 3,5-difluorobenzoate
SMILESCOc1ccc(C)cc1NC(=O)[C@@H](C)OC(=O)c1cc(F)cc(F)c1
InChIInChI=1S/C18H17F2NO4/c1-10-4-5-16(24-3)15(6-10)21-17(22)11(2)25-18(23)12-7-13(19)9-14(20)8-12/h4-9,11H,1-3H3,(H,21,22)/t11-/m1/s1
InChIKeyROFPGSDCUWONFO-LLVKDONJSA-N
MW349.33 g/mol
LogP3.47
Rot. Bonds5

About [(2R)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 3,5-difluorobenzoate

[(2R)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 3,5-difluorobenzoate (PubChem CID 8728377) has the molecular formula C18H17F2NO4 and a molecular weight of 349.33 g/mol. Its IUPAC name is [(2R)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 3,5-difluorobenzoate.

Molecular Properties

Compound Name[(2R)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 3,5-difluorobenzoate
PubChem CID8728377
Molecular FormulaC18H17F2NO4
Molecular Weight349.33 g/mol
Exact Mass349.11
IUPAC Name[(2R)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 3,5-difluorobenzoate
SMILESCOc1ccc(C)cc1NC(=O)[C@@H](C)OC(=O)c1cc(F)cc(F)c1
InChIInChI=1S/C18H17F2NO4/c1-10-4-5-16(24-3)15(6-10)21-17(22)11(2)25-18(23)12-7-13(19)9-14(20)8-12/h4-9,11H,1-3H3,(H,21,22)/t11-/m1/s1
InChIKeyROFPGSDCUWONFO-LLVKDONJSA-N
XLogP3.47
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.33
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 4-bromobenzoate
CID 55418016
[1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 3-bromo-4-methoxybenzoate
CID 46630134
[(2S)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 3-hydroxy-4-methylbenzoate
CID 40812049
[(2R)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 3-fluoro-4-methoxybenzoate
CID 9310033
[(2R)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-fluoro-4-methoxybenzoate
CID 8975987
[(2S)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-hydroxy-5-methylbenzoate
CID 8958751
[1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 4-(acetamidomethyl)benzoate
CID 18092226
[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 4-methylbenzoate
CID 2506364
[(2S)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 5-chloro-2-methoxybenzoate
CID 8738415
[(2R)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 4-propoxybenzoate
CID 8736406
[(2S)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 4-propoxybenzoate
CID 8736404
[1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 3-bromo-5-methoxy-4-propoxybenzoate
CID 43014447

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 3,5-difluorobenzoate?
The IUPAC name of [(2R)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 3,5-difluorobenzoate (CID 8728377) is [(2R)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 3,5-difluorobenzoate.
What is the SMILES notation for [(2R)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 3,5-difluorobenzoate?
The canonical SMILES for [(2R)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 3,5-difluorobenzoate is COc1ccc(C)cc1NC(=O)[C@@H](C)OC(=O)c1cc(F)cc(F)c1.
What is the InChIKey of [(2R)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 3,5-difluorobenzoate?
The InChIKey is ROFPGSDCUWONFO-LLVKDONJSA-N. The full InChI is InChI=1S/C18H17F2NO4/c1-10-4-5-16(24-3)15(6-10)21-17(22)11(2)25-18(23)12-7-13(19)9-14(20)8-12/h4-9,11H,1-3H3,(H,21,22)/t11-/m1/s1.
What are the key properties of [(2R)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 3,5-difluorobenzoate?
[(2R)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 3,5-difluorobenzoate has a molecular weight of 349.33 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 3,5-difluorobenzoate is sourced from PubChem (CID 8728377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).