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

C20H17NO3 — CID 802454

IUPAC[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] quinoline-2-carboxylate
SMILESCc1ccc(C(=O)[C@H](C)OC(=O)c2ccc3ccccc3n2)cc1
InChIInChI=1S/C20H17NO3/c1-13-7-9-16(10-8-13)19(22)14(2)24-20(23)18-12-11-15-5-3-4-6-17(15)21-18/h3-12,14H,1-2H3/t14-/m0/s1
InChIKeyQYKGKPNNNBTGLL-AWEZNQCLSA-N
MW319.36 g/mol
LogP3.97
Rot. Bonds4

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

[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] quinoline-2-carboxylate (PubChem CID 802454) has the molecular formula C20H17NO3 and a molecular weight of 319.36 g/mol. Its IUPAC name is [(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] quinoline-2-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] quinoline-2-carboxylate
PubChem CID802454
Molecular FormulaC20H17NO3
Molecular Weight319.36 g/mol
Exact Mass319.12
IUPAC Name[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] quinoline-2-carboxylate
SMILESCc1ccc(C(=O)[C@H](C)OC(=O)c2ccc3ccccc3n2)cc1
InChIInChI=1S/C20H17NO3/c1-13-7-9-16(10-8-13)19(22)14(2)24-20(23)18-12-11-15-5-3-4-6-17(15)21-18/h3-12,14H,1-2H3/t14-/m0/s1
InChIKeyQYKGKPNNNBTGLL-AWEZNQCLSA-N
XLogP3.97
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] quinoline-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] quinoline-2-carboxylate
CID 8647586
[1-(carbamoylamino)-1-oxopropan-2-yl] quinoline-2-carboxylate
CID 3388665
[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] imidazo[1,2-a]pyridine-2-carboxylate
CID 7246945
but-3-yn-2-yl quinoline-2-carboxylate
CID 71987794
[(1R)-2-(4-methylanilino)-2-oxo-1-phenylethyl] quinoline-2-carboxylate
CID 7812557
[(2S)-1-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] quinoline-2-carboxylate
CID 7812959
[1-(4-methylphenyl)-1-oxopropan-2-yl] pyrazine-2-carboxylate
CID 42900672
[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate
CID 7490353
[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-ethyl-3-methylquinoline-4-carboxylate
CID 2592720
[(2R)-1-oxo-1-phenylpropan-2-yl] 2-(4-methylphenyl)quinoline-4-carboxylate
CID 1217833
[(2R)-1-oxo-1-[[(2R)-2-phenylpropyl]amino]propan-2-yl] quinoline-2-carboxylate
CID 7812636
[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-bromobenzoate
CID 2623941

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] quinoline-2-carboxylate?
The IUPAC name of [(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] quinoline-2-carboxylate (CID 802454) is [(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] quinoline-2-carboxylate.
What is the SMILES notation for [(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] quinoline-2-carboxylate?
The canonical SMILES for [(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] quinoline-2-carboxylate is Cc1ccc(C(=O)[C@H](C)OC(=O)c2ccc3ccccc3n2)cc1.
What is the InChIKey of [(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] quinoline-2-carboxylate?
The InChIKey is QYKGKPNNNBTGLL-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H17NO3/c1-13-7-9-16(10-8-13)19(22)14(2)24-20(23)18-12-11-15-5-3-4-6-17(15)21-18/h3-12,14H,1-2H3/t14-/m0/s1.
What are the key properties of [(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] quinoline-2-carboxylate?
[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] quinoline-2-carboxylate has a molecular weight of 319.36 g/mol, XLogP of 3.97, 4 rotatable bonds, 0 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] quinoline-2-carboxylate is sourced from PubChem (CID 802454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).