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

C19H21NO3 — CID 7749160

IUPAC[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 3,5-dimethylbenzoate
SMILESCc1cccc(NC(=O)[C@@H](C)OC(=O)c2cc(C)cc(C)c2)c1
InChIInChI=1S/C19H21NO3/c1-12-6-5-7-17(11-12)20-18(21)15(4)23-19(22)16-9-13(2)8-14(3)10-16/h5-11,15H,1-4H3,(H,20,21)/t15-/m1/s1
InChIKeyAUFRUKRTVWGOHE-OAHLLOKOSA-N
MW311.38 g/mol
LogP3.80
Rot. Bonds4

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

[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 3,5-dimethylbenzoate (PubChem CID 7749160) has the molecular formula C19H21NO3 and a molecular weight of 311.38 g/mol. Its IUPAC name is [(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 3,5-dimethylbenzoate.

Molecular Properties

Compound Name[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 3,5-dimethylbenzoate
PubChem CID7749160
Molecular FormulaC19H21NO3
Molecular Weight311.38 g/mol
Exact Mass311.15
IUPAC Name[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 3,5-dimethylbenzoate
SMILESCc1cccc(NC(=O)[C@@H](C)OC(=O)c2cc(C)cc(C)c2)c1
InChIInChI=1S/C19H21NO3/c1-12-6-5-7-17(11-12)20-18(21)15(4)23-19(22)16-9-13(2)8-14(3)10-16/h5-11,15H,1-4H3,(H,20,21)/t15-/m1/s1
InChIKeyAUFRUKRTVWGOHE-OAHLLOKOSA-N
XLogP3.80
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[1-(3-acetylanilino)-1-oxopropan-2-yl] 3-methylbenzoate
CID 6915148
[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 3,4,5-trimethoxybenzoate
CID 8013359
[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 3-iodobenzoate
CID 8011091
[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 3,5-dichloro-4-methoxybenzoate
CID 9125888
[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 4-(dimethylamino)benzoate
CID 7261315
[1-(3-methylanilino)-1-oxopropan-2-yl] 4-(phenylcarbamoylamino)benzoate
CID 55374714
[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 4-(trifluoromethyl)benzoate
CID 7838412
[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2,4-dimethylbenzoate
CID 7796082
[1-(3-methylanilino)-1-oxopropan-2-yl] 4-(methylsulfamoyl)benzoate
CID 55404140
[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate
CID 7681238
[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-bromobenzoate
CID 7476825
[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 3-methylbenzoate
CID 2562778

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 3,5-dimethylbenzoate?
The IUPAC name of [(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 3,5-dimethylbenzoate (CID 7749160) is [(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 3,5-dimethylbenzoate.
What is the SMILES notation for [(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 3,5-dimethylbenzoate?
The canonical SMILES for [(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 3,5-dimethylbenzoate is Cc1cccc(NC(=O)[C@@H](C)OC(=O)c2cc(C)cc(C)c2)c1.
What is the InChIKey of [(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 3,5-dimethylbenzoate?
The InChIKey is AUFRUKRTVWGOHE-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H21NO3/c1-12-6-5-7-17(11-12)20-18(21)15(4)23-19(22)16-9-13(2)8-14(3)10-16/h5-11,15H,1-4H3,(H,20,21)/t15-/m1/s1.
What are the key properties of [(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 3,5-dimethylbenzoate?
[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 3,5-dimethylbenzoate has a molecular weight of 311.38 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 3,5-dimethylbenzoate is sourced from PubChem (CID 7749160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).