[2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-chloroquinoline-4-carboxylate

C20H16Cl2N2O3 — CID 9009993

IUPAC[2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-chloroquinoline-4-carboxylate
SMILESC[C@@H](NC(=O)COC(=O)c1cc(Cl)nc2ccccc12)c1cccc(Cl)c1
InChIInChI=1S/C20H16Cl2N2O3/c1-12(13-5-4-6-14(21)9-13)23-19(25)11-27-20(26)16-10-18(22)24-17-8-3-2-7-15(16)17/h2-10,12H,11H2,1H3,(H,23,25)/t12-/m1/s1
InChIKeyHBYZZYHKOZEWQM-GFCCVEGCSA-N
MW403.27 g/mol
LogP4.58
Rot. Bonds5

About [2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-chloroquinoline-4-carboxylate

[2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-chloroquinoline-4-carboxylate (PubChem CID 9009993) has the molecular formula C20H16Cl2N2O3 and a molecular weight of 403.27 g/mol. Its IUPAC name is [2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-chloroquinoline-4-carboxylate.

Molecular Properties

Compound Name[2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-chloroquinoline-4-carboxylate
PubChem CID9009993
Molecular FormulaC20H16Cl2N2O3
Molecular Weight403.27 g/mol
Exact Mass402.05
IUPAC Name[2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-chloroquinoline-4-carboxylate
SMILESC[C@@H](NC(=O)COC(=O)c1cc(Cl)nc2ccccc12)c1cccc(Cl)c1
InChIInChI=1S/C20H16Cl2N2O3/c1-12(13-5-4-6-14(21)9-13)23-19(25)11-27-20(26)16-10-18(22)24-17-8-3-2-7-15(16)17/h2-10,12H,11H2,1H3,(H,23,25)/t12-/m1/s1
InChIKeyHBYZZYHKOZEWQM-GFCCVEGCSA-N
XLogP4.58
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.27
LogP ≤ 54.58
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-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-hydroxybenzoate
CID 7485284
[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] benzoate
CID 7515116
[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 2-chloroquinoline-4-carboxylate
CID 9009387
[2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate
CID 7847173
[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-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-bromobenzoate
CID 7775473
[2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-methylsulfonylbenzoate
CID 7725552
[2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-amino-4-chlorobenzoate
CID 7509062
[2-[[(1R)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 2-chloroquinoline-4-carboxylate
CID 9009329
[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-phenylbenzoate
CID 7749846

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-chloroquinoline-4-carboxylate?
The IUPAC name of [2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-chloroquinoline-4-carboxylate (CID 9009993) is [2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-chloroquinoline-4-carboxylate.
What is the SMILES notation for [2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-chloroquinoline-4-carboxylate?
The canonical SMILES for [2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-chloroquinoline-4-carboxylate is C[C@@H](NC(=O)COC(=O)c1cc(Cl)nc2ccccc12)c1cccc(Cl)c1.
What is the InChIKey of [2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-chloroquinoline-4-carboxylate?
The InChIKey is HBYZZYHKOZEWQM-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H16Cl2N2O3/c1-12(13-5-4-6-14(21)9-13)23-19(25)11-27-20(26)16-10-18(22)24-17-8-3-2-7-15(16)17/h2-10,12H,11H2,1H3,(H,23,25)/t12-/m1/s1.
What are the key properties of [2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-chloroquinoline-4-carboxylate?
[2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-chloroquinoline-4-carboxylate has a molecular weight of 403.27 g/mol, XLogP of 4.58, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-chloroquinoline-4-carboxylate is sourced from PubChem (CID 9009993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).