[(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate

C18H17F2NO4 — CID 8998646

IUPAC[(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate
SMILESCOCc1cccc(C(=O)O[C@@H](C)C(=O)Nc2ccc(F)c(F)c2)c1
InChIInChI=1S/C18H17F2NO4/c1-11(17(22)21-14-6-7-15(19)16(20)9-14)25-18(23)13-5-3-4-12(8-13)10-24-2/h3-9,11H,10H2,1-2H3,(H,21,22)/t11-/m0/s1
InChIKeyQZMOACAXJACPMA-NSHDSACASA-N
MW349.33 g/mol
LogP3.30
Rot. Bonds6

About [(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate

[(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate (PubChem CID 8998646) has the molecular formula C18H17F2NO4 and a molecular weight of 349.33 g/mol. Its IUPAC name is [(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate.

Molecular Properties

Compound Name[(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate
PubChem CID8998646
Molecular FormulaC18H17F2NO4
Molecular Weight349.33 g/mol
Exact Mass349.11
IUPAC Name[(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate
SMILESCOCc1cccc(C(=O)O[C@@H](C)C(=O)Nc2ccc(F)c(F)c2)c1
InChIInChI=1S/C18H17F2NO4/c1-11(17(22)21-14-6-7-15(19)16(20)9-14)25-18(23)13-5-3-4-12(8-13)10-24-2/h3-9,11H,10H2,1-2H3,(H,21,22)/t11-/m0/s1
InChIKeyQZMOACAXJACPMA-NSHDSACASA-N
XLogP3.30
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.33
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate
CID 9065029
[(2R)-1-anilino-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate
CID 9065135
[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate
CID 9064856
[(2R)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate
CID 8998637
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate
CID 9065065
[(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 3-(carbamoylamino)benzoate
CID 8570517
[(2R)-1-(2,6-dichloroanilino)-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate
CID 8998621
[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate
CID 46822225
[(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 3,5-difluorobenzoate
CID 8728433
[1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 3,4-difluorobenzoate
CID 46617045
[(2R)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate
CID 8998609
[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate
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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate?
The IUPAC name of [(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate (CID 8998646) is [(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate.
What is the SMILES notation for [(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate?
The canonical SMILES for [(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate is COCc1cccc(C(=O)O[C@@H](C)C(=O)Nc2ccc(F)c(F)c2)c1.
What is the InChIKey of [(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate?
The InChIKey is QZMOACAXJACPMA-NSHDSACASA-N. The full InChI is InChI=1S/C18H17F2NO4/c1-11(17(22)21-14-6-7-15(19)16(20)9-14)25-18(23)13-5-3-4-12(8-13)10-24-2/h3-9,11H,10H2,1-2H3,(H,21,22)/t11-/m0/s1.
What are the key properties of [(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate?
[(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate has a molecular weight of 349.33 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate is sourced from PubChem (CID 8998646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).