diethyl 2-(1-benzyl-5-ethoxycarbonyl-6-oxo-2,3-dihydropyridin-4-yl)propanedioate

C22H27NO7 — CID 23628364

IUPACdiethyl 2-(1-benzyl-5-ethoxycarbonyl-6-oxo-2,3-dihydropyridin-4-yl)propanedioate
SMILESCCOC(=O)C1=C(C(C(=O)OCC)C(=O)OCC)CCN(Cc2ccccc2)C1=O
InChIInChI=1S/C22H27NO7/c1-4-28-20(25)17-16(18(21(26)29-5-2)22(27)30-6-3)12-13-23(19(17)24)14-15-10-8-7-9-11-15/h7-11,18H,4-6,12-14H2,1-3H3
InChIKeyDYSHCVCRYXOSCV-UHFFFAOYSA-N
MW417.46 g/mol
LogP2.02
Rot. Bonds9

About diethyl 2-(1-benzyl-5-ethoxycarbonyl-6-oxo-2,3-dihydropyridin-4-yl)propanedioate

diethyl 2-(1-benzyl-5-ethoxycarbonyl-6-oxo-2,3-dihydropyridin-4-yl)propanedioate (PubChem CID 23628364) has the molecular formula C22H27NO7 and a molecular weight of 417.46 g/mol. Its IUPAC name is diethyl 2-(1-benzyl-5-ethoxycarbonyl-6-oxo-2,3-dihydropyridin-4-yl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(1-benzyl-5-ethoxycarbonyl-6-oxo-2,3-dihydropyridin-4-yl)propanedioate
PubChem CID23628364
Molecular FormulaC22H27NO7
Molecular Weight417.46 g/mol
Exact Mass417.18
IUPAC Namediethyl 2-(1-benzyl-5-ethoxycarbonyl-6-oxo-2,3-dihydropyridin-4-yl)propanedioate
SMILESCCOC(=O)C1=C(C(C(=O)OCC)C(=O)OCC)CCN(Cc2ccccc2)C1=O
InChIInChI=1S/C22H27NO7/c1-4-28-20(25)17-16(18(21(26)29-5-2)22(27)30-6-3)12-13-23(19(17)24)14-15-10-8-7-9-11-15/h7-11,18H,4-6,12-14H2,1-3H3
InChIKeyDYSHCVCRYXOSCV-UHFFFAOYSA-N
XLogP2.02
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.46
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

methyl 1-benzyl-2,5-dioxo-7,8-dihydro-6H-quinoline-3-carboxylate
CID 44825784
1-oxa-8-azaspiro(4.5)dec-3-ene-4-carboxylic acid, 3-methyl-2-oxo-8-(phenylmethyl)-, sodium salt
CID 23667540
Allyl 1-(4-fluorobenzoyl)-3-methyl-2-oxopiperidine-3-carboxylate
CID 53495090
Diethyl 2-[2-[benzyl(buta-2,3-dienyl)amino]-2-oxoethylidene]propanedioate
CID 102581724
1-Benzoyl-4-oxo-nipecotic acid ethyl ester
CID 11277361
Ethyl 1-benzyl-2,4-dioxopiperidine-3-carboxylate
CID 15811873
Allyl 1-benzoyl-3-methyl-2-oxopiperidine-3-carboxylate
CID 53495102
Prop-2-enyl 1-benzoyl-3-ethyl-2-oxopiperidine-3-carboxylate
CID 89317955
2-Methylprop-2-enyl 1-benzoyl-3-methyl-2-oxopiperidine-3-carboxylate
CID 89318146
ethyl (3S)-1-benzoyl-2-oxo-3-prop-2-enylpiperidine-3-carboxylate
CID 134960642
3-[Benzyl-(2-methyloxane-3-carbonyl)amino]propanoic acid
CID 136553511
Ethyl 1-[1-(4-fluorophenyl)ethyl]-2-oxopiperidine-3-carboxylate
CID 58122326

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(1-benzyl-5-ethoxycarbonyl-6-oxo-2,3-dihydropyridin-4-yl)propanedioate?
The IUPAC name of diethyl 2-(1-benzyl-5-ethoxycarbonyl-6-oxo-2,3-dihydropyridin-4-yl)propanedioate (CID 23628364) is diethyl 2-(1-benzyl-5-ethoxycarbonyl-6-oxo-2,3-dihydropyridin-4-yl)propanedioate.
What is the SMILES notation for diethyl 2-(1-benzyl-5-ethoxycarbonyl-6-oxo-2,3-dihydropyridin-4-yl)propanedioate?
The canonical SMILES for diethyl 2-(1-benzyl-5-ethoxycarbonyl-6-oxo-2,3-dihydropyridin-4-yl)propanedioate is CCOC(=O)C1=C(C(C(=O)OCC)C(=O)OCC)CCN(Cc2ccccc2)C1=O.
What is the InChIKey of diethyl 2-(1-benzyl-5-ethoxycarbonyl-6-oxo-2,3-dihydropyridin-4-yl)propanedioate?
The InChIKey is DYSHCVCRYXOSCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO7/c1-4-28-20(25)17-16(18(21(26)29-5-2)22(27)30-6-3)12-13-23(19(17)24)14-15-10-8-7-9-11-15/h7-11,18H,4-6,12-14H2,1-3H3.
What are the key properties of diethyl 2-(1-benzyl-5-ethoxycarbonyl-6-oxo-2,3-dihydropyridin-4-yl)propanedioate?
diethyl 2-(1-benzyl-5-ethoxycarbonyl-6-oxo-2,3-dihydropyridin-4-yl)propanedioate has a molecular weight of 417.46 g/mol, XLogP of 2.02, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(1-benzyl-5-ethoxycarbonyl-6-oxo-2,3-dihydropyridin-4-yl)propanedioate is sourced from PubChem (CID 23628364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).