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

C19H19NO4 — CID 2562778

IUPAC[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 3-methylbenzoate
SMILESCC(=O)c1ccc(NC(=O)[C@@H](C)OC(=O)c2cccc(C)c2)cc1
InChIInChI=1S/C19H19NO4/c1-12-5-4-6-16(11-12)19(23)24-14(3)18(22)20-17-9-7-15(8-10-17)13(2)21/h4-11,14H,1-3H3,(H,20,22)/t14-/m1/s1
InChIKeyKZGUEZYLIMTSOJ-CQSZACIVSA-N
MW325.36 g/mol
LogP3.38
Rot. Bonds5

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

[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 3-methylbenzoate (PubChem CID 2562778) has the molecular formula C19H19NO4 and a molecular weight of 325.36 g/mol. Its IUPAC name is [(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 3-methylbenzoate.

Molecular Properties

Compound Name[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 3-methylbenzoate
PubChem CID2562778
Molecular FormulaC19H19NO4
Molecular Weight325.36 g/mol
Exact Mass325.13
IUPAC Name[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 3-methylbenzoate
SMILESCC(=O)c1ccc(NC(=O)[C@@H](C)OC(=O)c2cccc(C)c2)cc1
InChIInChI=1S/C19H19NO4/c1-12-5-4-6-16(11-12)19(23)24-14(3)18(22)20-17-9-7-15(8-10-17)13(2)21/h4-11,14H,1-3H3,(H,20,22)/t14-/m1/s1
InChIKeyKZGUEZYLIMTSOJ-CQSZACIVSA-N
XLogP3.38
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(3-acetylanilino)-1-oxopropan-2-yl] 3-methylbenzoate
CID 6915148
[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 3,4-dimethylbenzoate
CID 2563278
[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 3-(difluoromethoxy)benzoate
CID 2512738
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-acetamidobenzoate
CID 7842363
[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate
CID 9064856
[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] (2R)-2-(3-methylphenoxy)propanoate
CID 2397766
[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 3,5-dimethylbenzoate
CID 7749160
[1-(3-methylanilino)-1-oxopropan-2-yl] 4-(phenylcarbamoylamino)benzoate
CID 55374714
[1-(4-acetylanilino)-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate
CID 17444915
[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 3-acetamidobenzoate
CID 7842519
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-methylbenzoate
CID 2562951
[1-(4-acetylanilino)-1-oxopropan-2-yl] 3-(ethylsulfamoyl)benzoate
CID 42900493

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 3-methylbenzoate?
The IUPAC name of [(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 3-methylbenzoate (CID 2562778) is [(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 3-methylbenzoate.
What is the SMILES notation for [(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 3-methylbenzoate?
The canonical SMILES for [(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 3-methylbenzoate is CC(=O)c1ccc(NC(=O)[C@@H](C)OC(=O)c2cccc(C)c2)cc1.
What is the InChIKey of [(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 3-methylbenzoate?
The InChIKey is KZGUEZYLIMTSOJ-CQSZACIVSA-N. The full InChI is InChI=1S/C19H19NO4/c1-12-5-4-6-16(11-12)19(23)24-14(3)18(22)20-17-9-7-15(8-10-17)13(2)21/h4-11,14H,1-3H3,(H,20,22)/t14-/m1/s1.
What are the key properties of [(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 3-methylbenzoate?
[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 3-methylbenzoate has a molecular weight of 325.36 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 3-methylbenzoate is sourced from PubChem (CID 2562778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).