[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 4-acetamidobenzoate

C20H21NO4 — CID 957246

IUPAC[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 4-acetamidobenzoate
SMILESCC(=O)Nc1ccc(C(=O)O[C@H](C)C(=O)c2ccc(C)c(C)c2)cc1
InChIInChI=1S/C20H21NO4/c1-12-5-6-17(11-13(12)2)19(23)14(3)25-20(24)16-7-9-18(10-8-16)21-15(4)22/h5-11,14H,1-4H3,(H,21,22)/t14-/m1/s1
InChIKeyJTASQGTUTUERNP-CQSZACIVSA-N
MW339.39 g/mol
LogP3.69
Rot. Bonds5

About [(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 4-acetamidobenzoate

[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 4-acetamidobenzoate (PubChem CID 957246) has the molecular formula C20H21NO4 and a molecular weight of 339.39 g/mol. Its IUPAC name is [(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 4-acetamidobenzoate.

Molecular Properties

Compound Name[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 4-acetamidobenzoate
PubChem CID957246
Molecular FormulaC20H21NO4
Molecular Weight339.39 g/mol
Exact Mass339.15
IUPAC Name[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 4-acetamidobenzoate
SMILESCC(=O)Nc1ccc(C(=O)O[C@H](C)C(=O)c2ccc(C)c(C)c2)cc1
InChIInChI=1S/C20H21NO4/c1-12-5-6-17(11-13(12)2)19(23)14(3)25-20(24)16-7-9-18(10-8-16)21-15(4)22/h5-11,14H,1-4H3,(H,21,22)/t14-/m1/s1
InChIKeyJTASQGTUTUERNP-CQSZACIVSA-N
XLogP3.69
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-acetamidobenzoate
CID 882656
[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 4-(furan-2-carbonylamino)benzoate
CID 8909413
[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 4-tert-butylbenzoate
CID 7891842
[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 3,4-dimethylbenzoate
CID 2563278
propan-2-yl 4-[(3,4-dimethylbenzoyl)amino]benzoate
CID 708962
[(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 4-acetamidobenzoate
CID 7949828
[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 4-[(carbamoylamino)methyl]benzoate
CID 32959360
[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] 3,4-dimethylbenzoate
CID 7793879
[1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 3-methoxy-4-methylbenzoate
CID 46626710
(3,4-dimethylphenyl) 4-acetamidobenzoate
CID 4010192
[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3-amino-4-chlorobenzoate
CID 7764866
[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3-methoxybenzoate
CID 7703006

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 4-acetamidobenzoate?
The IUPAC name of [(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 4-acetamidobenzoate (CID 957246) is [(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 4-acetamidobenzoate.
What is the SMILES notation for [(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 4-acetamidobenzoate?
The canonical SMILES for [(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 4-acetamidobenzoate is CC(=O)Nc1ccc(C(=O)O[C@H](C)C(=O)c2ccc(C)c(C)c2)cc1.
What is the InChIKey of [(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 4-acetamidobenzoate?
The InChIKey is JTASQGTUTUERNP-CQSZACIVSA-N. The full InChI is InChI=1S/C20H21NO4/c1-12-5-6-17(11-13(12)2)19(23)14(3)25-20(24)16-7-9-18(10-8-16)21-15(4)22/h5-11,14H,1-4H3,(H,21,22)/t14-/m1/s1.
What are the key properties of [(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 4-acetamidobenzoate?
[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 4-acetamidobenzoate has a molecular weight of 339.39 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 4-acetamidobenzoate is sourced from PubChem (CID 957246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).