diethyl 2-(1-ethoxycarbonyl-2H-quinolin-2-yl)-2-methylpropanedioate

C20H25NO6 — CID 101357708

IUPACdiethyl 2-(1-ethoxycarbonyl-2H-quinolin-2-yl)-2-methylpropanedioate
SMILESCCOC(=O)N1c2ccccc2C=CC1C(C)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C20H25NO6/c1-5-25-17(22)20(4,18(23)26-6-2)16-13-12-14-10-8-9-11-15(14)21(16)19(24)27-7-3/h8-13,16H,5-7H2,1-4H3
InChIKeyMCJSGWSMUOMBDL-UHFFFAOYSA-N
MW375.42 g/mol
LogP3.18
Rot. Bonds6

About diethyl 2-(1-ethoxycarbonyl-2H-quinolin-2-yl)-2-methylpropanedioate

diethyl 2-(1-ethoxycarbonyl-2H-quinolin-2-yl)-2-methylpropanedioate (PubChem CID 101357708) has the molecular formula C20H25NO6 and a molecular weight of 375.42 g/mol. Its IUPAC name is diethyl 2-(1-ethoxycarbonyl-2H-quinolin-2-yl)-2-methylpropanedioate.

Molecular Properties

Compound Namediethyl 2-(1-ethoxycarbonyl-2H-quinolin-2-yl)-2-methylpropanedioate
PubChem CID101357708
Molecular FormulaC20H25NO6
Molecular Weight375.42 g/mol
Exact Mass375.17
IUPAC Namediethyl 2-(1-ethoxycarbonyl-2H-quinolin-2-yl)-2-methylpropanedioate
SMILESCCOC(=O)N1c2ccccc2C=CC1C(C)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C20H25NO6/c1-5-25-17(22)20(4,18(23)26-6-2)16-13-12-14-10-8-9-11-15(14)21(16)19(24)27-7-3/h8-13,16H,5-7H2,1-4H3
InChIKeyMCJSGWSMUOMBDL-UHFFFAOYSA-N
XLogP3.18
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.42
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-hydroxy-2H-quinoline-1-carboxylate
CID 19849647
ethyl 2-prop-2-ynyl-2H-quinoline-1-carboxylate
CID 11264981
ethyl 2-(1-ethoxy-1,3-dioxobutan-2-yl)-2H-quinoline-1-carboxylate
CID 101357710
ethyl 2-(3-oxopropyl)-2H-quinoline-1-carboxylate
CID 10777673
ethyl 2-(3-diazo-4-methoxy-2,4-dioxobutyl)-2H-quinoline-1-carboxylate
CID 101445569
2-methylpropyl 2-hydroxy-2H-quinoline-1-carboxylate
CID 141096762
ethyl (2R)-6-methyl-2-(4-methylphenyl)-2H-quinoline-1-carboxylate
CID 102220944
methyl (2S)-2-butyl-2H-quinoline-1-carboxylate
CID 102208485
methyl 1-(5-ethoxy-4,4-dimethyl-5-oxopentanoyl)-3,4-dihydro-2H-quinoline-2-carboxylate
CID 70530029
ethyl (2S)-2-amino-2-phenylpropanoate
CID 86615568
diethyl 2-cyclopenta-2,4-dien-1-yl-2-methylpropanedioate
CID 101130490
tert-butyl 2-[2-methyl-1-(2-methylpropoxy)propyl]-2H-quinoline-1-carboxylate
CID 174383459

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(1-ethoxycarbonyl-2H-quinolin-2-yl)-2-methylpropanedioate?
The IUPAC name of diethyl 2-(1-ethoxycarbonyl-2H-quinolin-2-yl)-2-methylpropanedioate (CID 101357708) is diethyl 2-(1-ethoxycarbonyl-2H-quinolin-2-yl)-2-methylpropanedioate.
What is the SMILES notation for diethyl 2-(1-ethoxycarbonyl-2H-quinolin-2-yl)-2-methylpropanedioate?
The canonical SMILES for diethyl 2-(1-ethoxycarbonyl-2H-quinolin-2-yl)-2-methylpropanedioate is CCOC(=O)N1c2ccccc2C=CC1C(C)(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-(1-ethoxycarbonyl-2H-quinolin-2-yl)-2-methylpropanedioate?
The InChIKey is MCJSGWSMUOMBDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO6/c1-5-25-17(22)20(4,18(23)26-6-2)16-13-12-14-10-8-9-11-15(14)21(16)19(24)27-7-3/h8-13,16H,5-7H2,1-4H3.
What are the key properties of diethyl 2-(1-ethoxycarbonyl-2H-quinolin-2-yl)-2-methylpropanedioate?
diethyl 2-(1-ethoxycarbonyl-2H-quinolin-2-yl)-2-methylpropanedioate has a molecular weight of 375.42 g/mol, XLogP of 3.18, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(1-ethoxycarbonyl-2H-quinolin-2-yl)-2-methylpropanedioate is sourced from PubChem (CID 101357708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).