[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxylate

C21H24N2O5S — CID 9061360

IUPAC[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxylate
SMILESC[C@@H](NC(=O)COC(=O)c1ccc2c(c1)CCCN2S(C)(=O)=O)c1ccccc1
InChIInChI=1S/C21H24N2O5S/c1-15(16-7-4-3-5-8-16)22-20(24)14-28-21(25)18-10-11-19-17(13-18)9-6-12-23(19)29(2,26)27/h3-5,7-8,10-11,13,15H,6,9,12,14H2,1-2H3,(H,22,24)/t15-/m1/s1
InChIKeyJOCPPKUXXLCGNS-OAHLLOKOSA-N
MW416.50 g/mol
LogP2.43
Rot. Bonds6

About [2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxylate

[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxylate (PubChem CID 9061360) has the molecular formula C21H24N2O5S and a molecular weight of 416.50 g/mol. Its IUPAC name is [2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxylate
PubChem CID9061360
Molecular FormulaC21H24N2O5S
Molecular Weight416.50 g/mol
Exact Mass416.14
IUPAC Name[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxylate
SMILESC[C@@H](NC(=O)COC(=O)c1ccc2c(c1)CCCN2S(C)(=O)=O)c1ccccc1
InChIInChI=1S/C21H24N2O5S/c1-15(16-7-4-3-5-8-16)22-20(24)14-28-21(25)18-10-11-19-17(13-18)9-6-12-23(19)29(2,26)27/h3-5,7-8,10-11,13,15H,6,9,12,14H2,1-2H3,(H,22,24)/t15-/m1/s1
InChIKeyJOCPPKUXXLCGNS-OAHLLOKOSA-N
XLogP2.43
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
CID 2642182
[2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] 1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxylate
CID 9061608
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 8783602
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 8783544
[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 8783554
[2-(2-methoxyethylamino)-2-oxoethyl] 1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxylate
CID 9061437
[2-(3,4-dimethylanilino)-2-oxoethyl] 1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxylate
CID 9061322
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxylate
CID 9061468
[2-(3-cyanoanilino)-2-oxoethyl] 1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxylate
CID 9061336
[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxylate
CID 9061466
1-O-methyl 2-O-[2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] benzene-1,2-dicarboxylate
CID 56506413
(2-oxo-2-thiophen-2-ylethyl) 1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxylate
CID 9061374

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxylate?
The IUPAC name of [2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxylate (CID 9061360) is [2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxylate.
What is the SMILES notation for [2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxylate?
The canonical SMILES for [2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxylate is C[C@@H](NC(=O)COC(=O)c1ccc2c(c1)CCCN2S(C)(=O)=O)c1ccccc1.
What is the InChIKey of [2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxylate?
The InChIKey is JOCPPKUXXLCGNS-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H24N2O5S/c1-15(16-7-4-3-5-8-16)22-20(24)14-28-21(25)18-10-11-19-17(13-18)9-6-12-23(19)29(2,26)27/h3-5,7-8,10-11,13,15H,6,9,12,14H2,1-2H3,(H,22,24)/t15-/m1/s1.
What are the key properties of [2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxylate?
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxylate has a molecular weight of 416.50 g/mol, XLogP of 2.43, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxylate is sourced from PubChem (CID 9061360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).