[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 2-(3-chlorophenyl)-3-methylquinoline-4-carboxylate

C23H23ClN2O3 — CID 2580488

IUPAC[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 2-(3-chlorophenyl)-3-methylquinoline-4-carboxylate
SMILESCC[C@@H](C)NC(=O)COC(=O)c1c(C)c(-c2cccc(Cl)c2)nc2ccccc12
InChIInChI=1S/C23H23ClN2O3/c1-4-14(2)25-20(27)13-29-23(28)21-15(3)22(16-8-7-9-17(24)12-16)26-19-11-6-5-10-18(19)21/h5-12,14H,4,13H2,1-3H3,(H,25,27)/t14-/m1/s1
InChIKeyDDTSLWSJVMJHEM-CQSZACIVSA-N
MW410.90 g/mol
LogP4.94
Rot. Bonds6

About [2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 2-(3-chlorophenyl)-3-methylquinoline-4-carboxylate

[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 2-(3-chlorophenyl)-3-methylquinoline-4-carboxylate (PubChem CID 2580488) has the molecular formula C23H23ClN2O3 and a molecular weight of 410.90 g/mol. Its IUPAC name is [2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 2-(3-chlorophenyl)-3-methylquinoline-4-carboxylate.

Molecular Properties

Compound Name[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 2-(3-chlorophenyl)-3-methylquinoline-4-carboxylate
PubChem CID2580488
Molecular FormulaC23H23ClN2O3
Molecular Weight410.90 g/mol
Exact Mass410.14
IUPAC Name[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 2-(3-chlorophenyl)-3-methylquinoline-4-carboxylate
SMILESCC[C@@H](C)NC(=O)COC(=O)c1c(C)c(-c2cccc(Cl)c2)nc2ccccc12
InChIInChI=1S/C23H23ClN2O3/c1-4-14(2)25-20(27)13-29-23(28)21-15(3)22(16-8-7-9-17(24)12-16)26-19-11-6-5-10-18(19)21/h5-12,14H,4,13H2,1-3H3,(H,25,27)/t14-/m1/s1
InChIKeyDDTSLWSJVMJHEM-CQSZACIVSA-N
XLogP4.94
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.90
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 2-(3-chlorophenyl)-3-methylquinoline-4-carboxylate with MolForge

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Related Compounds

[2-(benzhydrylamino)-2-oxoethyl] 2-(3-chlorophenyl)-3-methylquinoline-4-carboxylate
CID 2366069
(2-amino-2-oxoethyl) 2-(3-chlorophenyl)-3-methylquinoline-4-carboxylate
CID 2380079
[2-(diethylamino)-2-oxoethyl] 2-(3-chlorophenyl)-3-methylquinoline-4-carboxylate
CID 2580492
[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(3-chlorophenyl)-3-methylquinoline-4-carboxylate
CID 97066000
[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-(3-chlorophenyl)-3-methylquinoline-4-carboxylate
CID 23821055
[2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate
CID 7847173
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2-ethyl-4-methylquinoline-3-carboxylate
CID 7501904
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2-chloroquinoline-4-carboxylate
CID 9009424
[2-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(3-chlorophenyl)-3-methylquinoline-4-carboxylate
CID 2513154
1H-benzimidazol-2-ylmethyl 2-(3-chlorophenyl)-3-methylquinoline-4-carboxylate
CID 2453853
[2-(2,6-dimethylanilino)-2-oxoethyl] 3-methyl-2-phenylquinoline-4-carboxylate
CID 16532315
2-(2-fluorophenoxy)ethyl 2-(3-chlorophenyl)-3-methylquinoline-4-carboxylate
CID 2410604

Frequently Asked Questions

What is the IUPAC name of [2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 2-(3-chlorophenyl)-3-methylquinoline-4-carboxylate?
The IUPAC name of [2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 2-(3-chlorophenyl)-3-methylquinoline-4-carboxylate (CID 2580488) is [2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 2-(3-chlorophenyl)-3-methylquinoline-4-carboxylate.
What is the SMILES notation for [2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 2-(3-chlorophenyl)-3-methylquinoline-4-carboxylate?
The canonical SMILES for [2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 2-(3-chlorophenyl)-3-methylquinoline-4-carboxylate is CC[C@@H](C)NC(=O)COC(=O)c1c(C)c(-c2cccc(Cl)c2)nc2ccccc12.
What is the InChIKey of [2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 2-(3-chlorophenyl)-3-methylquinoline-4-carboxylate?
The InChIKey is DDTSLWSJVMJHEM-CQSZACIVSA-N. The full InChI is InChI=1S/C23H23ClN2O3/c1-4-14(2)25-20(27)13-29-23(28)21-15(3)22(16-8-7-9-17(24)12-16)26-19-11-6-5-10-18(19)21/h5-12,14H,4,13H2,1-3H3,(H,25,27)/t14-/m1/s1.
What are the key properties of [2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 2-(3-chlorophenyl)-3-methylquinoline-4-carboxylate?
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 2-(3-chlorophenyl)-3-methylquinoline-4-carboxylate has a molecular weight of 410.90 g/mol, XLogP of 4.94, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 2-(3-chlorophenyl)-3-methylquinoline-4-carboxylate is sourced from PubChem (CID 2580488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).