[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate

C20H21NO5 — CID 9064856

IUPAC[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate
SMILESCOCc1cccc(C(=O)O[C@H](C)C(=O)Nc2ccc(C(C)=O)cc2)c1
InChIInChI=1S/C20H21NO5/c1-13(22)16-7-9-18(10-8-16)21-19(23)14(2)26-20(24)17-6-4-5-15(11-17)12-25-3/h4-11,14H,12H2,1-3H3,(H,21,23)/t14-/m1/s1
InChIKeyVRZVKASRJWCFIO-CQSZACIVSA-N
MW355.39 g/mol
LogP3.22
Rot. Bonds7

About [(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate

[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate (PubChem CID 9064856) has the molecular formula C20H21NO5 and a molecular weight of 355.39 g/mol. Its IUPAC name is [(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate.

Molecular Properties

Compound Name[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate
PubChem CID9064856
Molecular FormulaC20H21NO5
Molecular Weight355.39 g/mol
Exact Mass355.14
IUPAC Name[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate
SMILESCOCc1cccc(C(=O)O[C@H](C)C(=O)Nc2ccc(C(C)=O)cc2)c1
InChIInChI=1S/C20H21NO5/c1-13(22)16-7-9-18(10-8-16)21-19(23)14(2)26-20(24)17-6-4-5-15(11-17)12-25-3/h4-11,14H,12H2,1-3H3,(H,21,23)/t14-/m1/s1
InChIKeyVRZVKASRJWCFIO-CQSZACIVSA-N
XLogP3.22
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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
[(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate
CID 8998646
[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 3-phenylmethoxybenzoate
CID 7240030
[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 3-methylbenzoate
CID 2562778
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate
CID 9065065
[(2R)-1-(2,6-dichloroanilino)-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate
CID 8998621
[(2R)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate
CID 8998609
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate
CID 9065132
[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate
CID 18197163
[1-(4-acetylanilino)-1-oxopropan-2-yl] 3-(ethylsulfamoyl)benzoate
CID 42900493
[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 3-(difluoromethoxy)benzoate
CID 2512738

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate?
The IUPAC name of [(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate (CID 9064856) is [(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate.
What is the SMILES notation for [(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate?
The canonical SMILES for [(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate is COCc1cccc(C(=O)O[C@H](C)C(=O)Nc2ccc(C(C)=O)cc2)c1.
What is the InChIKey of [(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate?
The InChIKey is VRZVKASRJWCFIO-CQSZACIVSA-N. The full InChI is InChI=1S/C20H21NO5/c1-13(22)16-7-9-18(10-8-16)21-19(23)14(2)26-20(24)17-6-4-5-15(11-17)12-25-3/h4-11,14H,12H2,1-3H3,(H,21,23)/t14-/m1/s1.
What are the key properties of [(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate?
[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate has a molecular weight of 355.39 g/mol, XLogP of 3.22, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate is sourced from PubChem (CID 9064856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).