[(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 4-(propan-2-yloxymethyl)benzoate

C22H27NO4 — CID 9382817

IUPAC[(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 4-(propan-2-yloxymethyl)benzoate
SMILESCc1ccc(CNC(=O)[C@@H](C)OC(=O)c2ccc(COC(C)C)cc2)cc1
InChIInChI=1S/C22H27NO4/c1-15(2)26-14-19-9-11-20(12-10-19)22(25)27-17(4)21(24)23-13-18-7-5-16(3)6-8-18/h5-12,15,17H,13-14H2,1-4H3,(H,23,24)/t17-/m1/s1
InChIKeyZUNJULCFMUPJBO-QGZVFWFLSA-N
MW369.46 g/mol
LogP3.78
Rot. Bonds8

About [(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 4-(propan-2-yloxymethyl)benzoate

[(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 4-(propan-2-yloxymethyl)benzoate (PubChem CID 9382817) has the molecular formula C22H27NO4 and a molecular weight of 369.46 g/mol. Its IUPAC name is [(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 4-(propan-2-yloxymethyl)benzoate.

Molecular Properties

Compound Name[(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 4-(propan-2-yloxymethyl)benzoate
PubChem CID9382817
Molecular FormulaC22H27NO4
Molecular Weight369.46 g/mol
Exact Mass369.19
IUPAC Name[(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 4-(propan-2-yloxymethyl)benzoate
SMILESCc1ccc(CNC(=O)[C@@H](C)OC(=O)c2ccc(COC(C)C)cc2)cc1
InChIInChI=1S/C22H27NO4/c1-15(2)26-14-19-9-11-20(12-10-19)22(25)27-17(4)21(24)23-13-18-7-5-16(3)6-8-18/h5-12,15,17H,13-14H2,1-4H3,(H,23,24)/t17-/m1/s1
InChIKeyZUNJULCFMUPJBO-QGZVFWFLSA-N
XLogP3.78
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-(propan-2-yloxymethyl)benzoate
CID 9382807
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-(propan-2-yloxymethyl)benzoate
CID 8985779
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-(propan-2-yloxymethyl)benzoate
CID 8985784
[(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 4-(5-methylpyrazol-1-yl)benzoate
CID 9382285
[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-(methoxymethyl)benzoate
CID 7587929
[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-(propan-2-yloxymethyl)benzoate
CID 8985824
[(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 4-(1,3,4-oxadiazol-2-yl)benzoate
CID 8999415
[(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 4-[methoxy(methyl)sulfamoyl]benzoate
CID 8958400
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 4-(4-hydroxyphenyl)benzoate
CID 7133546
[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 4-(propan-2-yloxymethyl)benzoate
CID 8985418
[(2S)-1-oxo-1-[[(2S)-2-phenylbutyl]amino]propan-2-yl] 4-(propan-2-yloxymethyl)benzoate
CID 8725560
[(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 4-(2-oxopyrrolidin-1-yl)benzoate
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Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 4-(propan-2-yloxymethyl)benzoate?
The IUPAC name of [(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 4-(propan-2-yloxymethyl)benzoate (CID 9382817) is [(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 4-(propan-2-yloxymethyl)benzoate.
What is the SMILES notation for [(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 4-(propan-2-yloxymethyl)benzoate?
The canonical SMILES for [(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 4-(propan-2-yloxymethyl)benzoate is Cc1ccc(CNC(=O)[C@@H](C)OC(=O)c2ccc(COC(C)C)cc2)cc1.
What is the InChIKey of [(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 4-(propan-2-yloxymethyl)benzoate?
The InChIKey is ZUNJULCFMUPJBO-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H27NO4/c1-15(2)26-14-19-9-11-20(12-10-19)22(25)27-17(4)21(24)23-13-18-7-5-16(3)6-8-18/h5-12,15,17H,13-14H2,1-4H3,(H,23,24)/t17-/m1/s1.
What are the key properties of [(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 4-(propan-2-yloxymethyl)benzoate?
[(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 4-(propan-2-yloxymethyl)benzoate has a molecular weight of 369.46 g/mol, XLogP of 3.78, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 4-(propan-2-yloxymethyl)benzoate is sourced from PubChem (CID 9382817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).