diethyl (2S)-1-butyl-2-propyl-2,4-dihydroquinoline-3,3-dicarboxylate

C22H33NO4 — CID 102309912

IUPACdiethyl (2S)-1-butyl-2-propyl-2,4-dihydroquinoline-3,3-dicarboxylate
SMILESCCCCN1c2ccccc2CC(C(=O)OCC)(C(=O)OCC)[C@@H]1CCC
InChIInChI=1S/C22H33NO4/c1-5-9-15-23-18-14-11-10-13-17(18)16-22(19(23)12-6-2,20(24)26-7-3)21(25)27-8-4/h10-11,13-14,19H,5-9,12,15-16H2,1-4H3/t19-/m0/s1
InChIKeyHOLYWUULWVMOFI-IBGZPJMESA-N
MW375.51 g/mol
LogP4.13
Rot. Bonds9

About diethyl (2S)-1-butyl-2-propyl-2,4-dihydroquinoline-3,3-dicarboxylate

diethyl (2S)-1-butyl-2-propyl-2,4-dihydroquinoline-3,3-dicarboxylate (PubChem CID 102309912) has the molecular formula C22H33NO4 and a molecular weight of 375.51 g/mol. Its IUPAC name is diethyl (2S)-1-butyl-2-propyl-2,4-dihydroquinoline-3,3-dicarboxylate.

Molecular Properties

Compound Namediethyl (2S)-1-butyl-2-propyl-2,4-dihydroquinoline-3,3-dicarboxylate
PubChem CID102309912
Molecular FormulaC22H33NO4
Molecular Weight375.51 g/mol
Exact Mass375.24
IUPAC Namediethyl (2S)-1-butyl-2-propyl-2,4-dihydroquinoline-3,3-dicarboxylate
SMILESCCCCN1c2ccccc2CC(C(=O)OCC)(C(=O)OCC)[C@@H]1CCC
InChIInChI=1S/C22H33NO4/c1-5-9-15-23-18-14-11-10-13-17(18)16-22(19(23)12-6-2,20(24)26-7-3)21(25)27-8-4/h10-11,13-14,19H,5-9,12,15-16H2,1-4H3/t19-/m0/s1
InChIKeyHOLYWUULWVMOFI-IBGZPJMESA-N
XLogP4.13
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.51
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1'',6''-dimethyl-1'',4''-dihydro-2''H-dispiro[cyclohexane-1,2'-[1,3]dioxane-5',3''-quinoline]-4',6'-dione
CID 666291
2,2-Dimethyl-1',2',3',4',4a',6'-hexahydrospiro[[1,3]dioxane-5,5'-pyrido[1,2-a]quinoline]-4,6-dione
CID 666968
1'',2,2,6''-Tetramethylspiro[1,3-dioxane-5,3''-2,4-dihydroquinoline]-4,6-dione
CID 1951437
Ethyl (1,2,3,4-tetrahydroquinolin-2-yl)acetate
CID 10822751
Dau-5750
CID 190973
Diethyl 2-[phenyl-(4-phenylpiperazin-1-yl)methyl]propanedioate
CID 261339
2,2-dimethylspiro[1,3-dioxane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-4,6-dione
CID 11335625
2,2,3'-trimethyl-2',3',4',4a'-tetrahydro-1'H,6'H-spiro[1,3-dioxane-5,5'-pyrido[1,2-a]quinoline]-4,6-dione
CID 17038235
Methyl 1,2,3,4-tetrahydro-3-quinolinecarboxylate
CID 283526
Ethyl 3-methyl-1,2,3,4-tetrahydro-3-quinolinecarboxylate
CID 45496478
6'-fluoro-2,2-dimethylspiro[1,3-dioxane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-4,6-dione
CID 17464805
Dimethyl 2-(4-fluorophenyl)-1-methyl-2,4-dihydroquinoline-3,3-dicarboxylate
CID 51051192

Frequently Asked Questions

What is the IUPAC name of diethyl (2S)-1-butyl-2-propyl-2,4-dihydroquinoline-3,3-dicarboxylate?
The IUPAC name of diethyl (2S)-1-butyl-2-propyl-2,4-dihydroquinoline-3,3-dicarboxylate (CID 102309912) is diethyl (2S)-1-butyl-2-propyl-2,4-dihydroquinoline-3,3-dicarboxylate.
What is the SMILES notation for diethyl (2S)-1-butyl-2-propyl-2,4-dihydroquinoline-3,3-dicarboxylate?
The canonical SMILES for diethyl (2S)-1-butyl-2-propyl-2,4-dihydroquinoline-3,3-dicarboxylate is CCCCN1c2ccccc2CC(C(=O)OCC)(C(=O)OCC)[C@@H]1CCC.
What is the InChIKey of diethyl (2S)-1-butyl-2-propyl-2,4-dihydroquinoline-3,3-dicarboxylate?
The InChIKey is HOLYWUULWVMOFI-IBGZPJMESA-N. The full InChI is InChI=1S/C22H33NO4/c1-5-9-15-23-18-14-11-10-13-17(18)16-22(19(23)12-6-2,20(24)26-7-3)21(25)27-8-4/h10-11,13-14,19H,5-9,12,15-16H2,1-4H3/t19-/m0/s1.
What are the key properties of diethyl (2S)-1-butyl-2-propyl-2,4-dihydroquinoline-3,3-dicarboxylate?
diethyl (2S)-1-butyl-2-propyl-2,4-dihydroquinoline-3,3-dicarboxylate has a molecular weight of 375.51 g/mol, XLogP of 4.13, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2S)-1-butyl-2-propyl-2,4-dihydroquinoline-3,3-dicarboxylate is sourced from PubChem (CID 102309912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).