[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 2-chloroquinoline-4-carboxylate

C21H19ClN2O3 — CID 9009387

IUPAC[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 2-chloroquinoline-4-carboxylate
SMILESC[C@H](CNC(=O)COC(=O)c1cc(Cl)nc2ccccc12)c1ccccc1
InChIInChI=1S/C21H19ClN2O3/c1-14(15-7-3-2-4-8-15)12-23-20(25)13-27-21(26)17-11-19(22)24-18-10-6-5-9-16(17)18/h2-11,14H,12-13H2,1H3,(H,23,25)/t14-/m1/s1
InChIKeyKPKAFHKSQGRXEH-CQSZACIVSA-N
MW382.85 g/mol
LogP3.96
Rot. Bonds6

About [2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 2-chloroquinoline-4-carboxylate

[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 2-chloroquinoline-4-carboxylate (PubChem CID 9009387) has the molecular formula C21H19ClN2O3 and a molecular weight of 382.85 g/mol. Its IUPAC name is [2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 2-chloroquinoline-4-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 2-chloroquinoline-4-carboxylate
PubChem CID9009387
Molecular FormulaC21H19ClN2O3
Molecular Weight382.85 g/mol
Exact Mass382.11
IUPAC Name[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 2-chloroquinoline-4-carboxylate
SMILESC[C@H](CNC(=O)COC(=O)c1cc(Cl)nc2ccccc12)c1ccccc1
InChIInChI=1S/C21H19ClN2O3/c1-14(15-7-3-2-4-8-15)12-23-20(25)13-27-21(26)17-11-19(22)24-18-10-6-5-9-16(17)18/h2-11,14H,12-13H2,1H3,(H,23,25)/t14-/m1/s1
InChIKeyKPKAFHKSQGRXEH-CQSZACIVSA-N
XLogP3.96
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.85
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2-chloroquinoline-4-carboxylate
CID 9009424
[2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-chloroquinoline-4-carboxylate
CID 9009993
[2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl] 2,5-dichlorobenzoate
CID 7723030
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-chloroquinoline-4-carboxylate
CID 9009259
[2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] 2-chloroquinoline-4-carboxylate
CID 8849351
[2-[[(1R)-1-cyclopropylethyl]amino]-2-oxoethyl] 2-chloroquinoline-4-carboxylate
CID 8849352
[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 2-chloroquinoline-4-carboxylate
CID 9009331
[2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl] 2-chloropyridine-3-carboxylate
CID 7867520
[2-[[(1R)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 2-chloroquinoline-4-carboxylate
CID 9009329
[2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl] 2-chloro-5-methylsulfanylbenzoate
CID 8012411
[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 6-chloropyridine-3-carboxylate
CID 8017449
[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 2-chloro-5-sulfamoylbenzoate
CID 7993837

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 2-chloroquinoline-4-carboxylate?
The IUPAC name of [2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 2-chloroquinoline-4-carboxylate (CID 9009387) is [2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 2-chloroquinoline-4-carboxylate.
What is the SMILES notation for [2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 2-chloroquinoline-4-carboxylate?
The canonical SMILES for [2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 2-chloroquinoline-4-carboxylate is C[C@H](CNC(=O)COC(=O)c1cc(Cl)nc2ccccc12)c1ccccc1.
What is the InChIKey of [2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 2-chloroquinoline-4-carboxylate?
The InChIKey is KPKAFHKSQGRXEH-CQSZACIVSA-N. The full InChI is InChI=1S/C21H19ClN2O3/c1-14(15-7-3-2-4-8-15)12-23-20(25)13-27-21(26)17-11-19(22)24-18-10-6-5-9-16(17)18/h2-11,14H,12-13H2,1H3,(H,23,25)/t14-/m1/s1.
What are the key properties of [2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 2-chloroquinoline-4-carboxylate?
[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 2-chloroquinoline-4-carboxylate has a molecular weight of 382.85 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 2-chloroquinoline-4-carboxylate is sourced from PubChem (CID 9009387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).