[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2-chloroquinoline-4-carboxylate

C16H17ClN2O3 — CID 9009424

IUPAC[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2-chloroquinoline-4-carboxylate
SMILESCC[C@H](C)NC(=O)COC(=O)c1cc(Cl)nc2ccccc12
InChIInChI=1S/C16H17ClN2O3/c1-3-10(2)18-15(20)9-22-16(21)12-8-14(17)19-13-7-5-4-6-11(12)13/h4-8,10H,3,9H2,1-2H3,(H,18,20)/t10-/m0/s1
InChIKeyJIGXGICFSTVOPM-JTQLQIEISA-N
MW320.78 g/mol
LogP2.96
Rot. Bonds5

About [2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2-chloroquinoline-4-carboxylate

[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2-chloroquinoline-4-carboxylate (PubChem CID 9009424) has the molecular formula C16H17ClN2O3 and a molecular weight of 320.78 g/mol. Its IUPAC name is [2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2-chloroquinoline-4-carboxylate.

Molecular Properties

Compound Name[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2-chloroquinoline-4-carboxylate
PubChem CID9009424
Molecular FormulaC16H17ClN2O3
Molecular Weight320.78 g/mol
Exact Mass320.09
IUPAC Name[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2-chloroquinoline-4-carboxylate
SMILESCC[C@H](C)NC(=O)COC(=O)c1cc(Cl)nc2ccccc12
InChIInChI=1S/C16H17ClN2O3/c1-3-10(2)18-15(20)9-22-16(21)12-8-14(17)19-13-7-5-4-6-11(12)13/h4-8,10H,3,9H2,1-2H3,(H,18,20)/t10-/m0/s1
InChIKeyJIGXGICFSTVOPM-JTQLQIEISA-N
XLogP2.96
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.78
LogP ≤ 52.96
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-(butan-2-ylamino)-2-oxoethyl] 2-methylquinoline-4-carboxylate
CID 18074137
[2-[[(1R)-1-cyclopropylethyl]amino]-2-oxoethyl] 2-chloroquinoline-4-carboxylate
CID 8849352
[2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] 2-chloroquinoline-4-carboxylate
CID 8849351
[2-[[(1R)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 2-chloroquinoline-4-carboxylate
CID 9009329
[2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-chloroquinoline-4-carboxylate
CID 9009993
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate
CID 2693325
[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 2-chloroquinoline-4-carboxylate
CID 9009387
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)quinoline-4-carboxylate
CID 2693430
[2-(4-ethoxyanilino)-2-oxoethyl] 2-chloroquinoline-4-carboxylate
CID 9009892
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-chloroquinoline-4-carboxylate
CID 9009259
methyl 2-chloroquinoline-4-carboxylate
CID 5202936
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2-ethyl-4-methylquinoline-3-carboxylate
CID 7501904

Frequently Asked Questions

What is the IUPAC name of [2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2-chloroquinoline-4-carboxylate?
The IUPAC name of [2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2-chloroquinoline-4-carboxylate (CID 9009424) is [2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2-chloroquinoline-4-carboxylate.
What is the SMILES notation for [2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2-chloroquinoline-4-carboxylate?
The canonical SMILES for [2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2-chloroquinoline-4-carboxylate is CC[C@H](C)NC(=O)COC(=O)c1cc(Cl)nc2ccccc12.
What is the InChIKey of [2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2-chloroquinoline-4-carboxylate?
The InChIKey is JIGXGICFSTVOPM-JTQLQIEISA-N. The full InChI is InChI=1S/C16H17ClN2O3/c1-3-10(2)18-15(20)9-22-16(21)12-8-14(17)19-13-7-5-4-6-11(12)13/h4-8,10H,3,9H2,1-2H3,(H,18,20)/t10-/m0/s1.
What are the key properties of [2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2-chloroquinoline-4-carboxylate?
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2-chloroquinoline-4-carboxylate has a molecular weight of 320.78 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2-chloroquinoline-4-carboxylate is sourced from PubChem (CID 9009424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).