[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-aminobenzoate

C17H17NO3 — CID 51980309

IUPAC[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-aminobenzoate
SMILESCc1ccc(C(=O)[C@H](C)OC(=O)c2ccc(N)cc2)cc1
InChIInChI=1S/C17H17NO3/c1-11-3-5-13(6-4-11)16(19)12(2)21-17(20)14-7-9-15(18)10-8-14/h3-10,12H,18H2,1-2H3/t12-/m0/s1
InChIKeyIQKYKZPHTUXGGU-LBPRGKRZSA-N
MW283.33 g/mol
LogP3.01
Rot. Bonds4

About [(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-aminobenzoate

[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-aminobenzoate (PubChem CID 51980309) has the molecular formula C17H17NO3 and a molecular weight of 283.33 g/mol. Its IUPAC name is [(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-aminobenzoate.

Molecular Properties

Compound Name[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-aminobenzoate
PubChem CID51980309
Molecular FormulaC17H17NO3
Molecular Weight283.33 g/mol
Exact Mass283.12
IUPAC Name[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-aminobenzoate
SMILESCc1ccc(C(=O)[C@H](C)OC(=O)c2ccc(N)cc2)cc1
InChIInChI=1S/C17H17NO3/c1-11-3-5-13(6-4-11)16(19)12(2)21-17(20)14-7-9-15(18)10-8-14/h3-10,12H,18H2,1-2H3/t12-/m0/s1
InChIKeyIQKYKZPHTUXGGU-LBPRGKRZSA-N
XLogP3.01
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-fluorobenzoate
CID 40728613
[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 4-aminobenzoate
CID 51980322
[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-acetamidobenzoate
CID 882656
[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-(dimethylsulfamoyl)benzoate
CID 2603479
[1-(dimethylamino)-1-oxopropan-2-yl] 4-aminobenzoate
CID 60665667
[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2,6-dimethoxybenzoate
CID 2513561
3-(4-methylbenzoyl)oxybutan-2-yl 4-methylbenzoate
CID 71272137
[1-(4-methylphenyl)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate
CID 24686842
[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-[methoxy(methyl)sulfamoyl]benzoate
CID 8943815
[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-[(4-chlorobenzoyl)amino]benzoate
CID 1217838
[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-(ethylsulfamoyl)benzoate
CID 7429419
[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2553685

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-aminobenzoate?
The IUPAC name of [(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-aminobenzoate (CID 51980309) is [(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-aminobenzoate.
What is the SMILES notation for [(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-aminobenzoate?
The canonical SMILES for [(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-aminobenzoate is Cc1ccc(C(=O)[C@H](C)OC(=O)c2ccc(N)cc2)cc1.
What is the InChIKey of [(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-aminobenzoate?
The InChIKey is IQKYKZPHTUXGGU-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H17NO3/c1-11-3-5-13(6-4-11)16(19)12(2)21-17(20)14-7-9-15(18)10-8-14/h3-10,12H,18H2,1-2H3/t12-/m0/s1.
What are the key properties of [(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-aminobenzoate?
[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-aminobenzoate has a molecular weight of 283.33 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-aminobenzoate is sourced from PubChem (CID 51980309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).