diethyl oxalate;ethyl 4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]-2,4-dioxobutanoate

C22H30N2O10 — CID 157051826

IUPACdiethyl oxalate;ethyl 4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]-2,4-dioxobutanoate
SMILESCCOC(=O)C(=O)CC(=O)c1ccc(NC(=O)OC(C)(C)C)cn1.CCOC(=O)C(=O)OCC
InChIInChI=1S/C16H20N2O6.C6H10O4/c1-5-23-14(21)13(20)8-12(19)11-7-6-10(9-17-11)18-15(22)24-16(2,3)4;1-3-9-5(7)6(8)10-4-2/h6-7,9H,5,8H2,1-4H3,(H,18,22);3-4H2,1-2H3
InChIKeyAAHIKKDFDZODKM-UHFFFAOYSA-N
MW482.49 g/mol
LogP2.25
Rot. Bonds8

About diethyl oxalate;ethyl 4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]-2,4-dioxobutanoate

diethyl oxalate;ethyl 4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]-2,4-dioxobutanoate (PubChem CID 157051826) has the molecular formula C22H30N2O10 and a molecular weight of 482.49 g/mol. Its IUPAC name is diethyl oxalate;ethyl 4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]-2,4-dioxobutanoate.

Molecular Properties

Compound Namediethyl oxalate;ethyl 4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]-2,4-dioxobutanoate
PubChem CID157051826
Molecular FormulaC22H30N2O10
Molecular Weight482.49 g/mol
Exact Mass482.19
IUPAC Namediethyl oxalate;ethyl 4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]-2,4-dioxobutanoate
SMILESCCOC(=O)C(=O)CC(=O)c1ccc(NC(=O)OC(C)(C)C)cn1.CCOC(=O)C(=O)OCC
InChIInChI=1S/C16H20N2O6.C6H10O4/c1-5-23-14(21)13(20)8-12(19)11-7-6-10(9-17-11)18-15(22)24-16(2,3)4;1-3-9-5(7)6(8)10-4-2/h6-7,9H,5,8H2,1-4H3,(H,18,22);3-4H2,1-2H3
InChIKeyAAHIKKDFDZODKM-UHFFFAOYSA-N
XLogP2.25
TPSA164.26 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.49
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze diethyl oxalate;ethyl 4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]-2,4-dioxobutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

diethyl 2-[[5-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carbonyl]amino]propanedioate
CID 69267799
tert-butyl N-[6-(dipropylamino)-3-pyridinyl]carbamate
CID 113015728
(Z)-3-amino-2-[amino(methyl)amino]-3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]prop-2-enoic acid
CID 162377884
tert-butyl N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]carbamate
CID 65142733
tert-butyl N-[6-(methoxymethyl)-3-pyridinyl]carbamate
CID 174674918
tert-butyl N-(6-cyclopropyl-3-pyridinyl)carbamate
CID 130731444
tert-butyl N-[6-(2-cyanopropan-2-yl)-3-pyridinyl]carbamate
CID 130338485
5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]pyridine-2-carboxylic acid
CID 53224655
tert-butyl (2S)-2-amino-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]acetate
CID 97357103
tert-butyl N-[6-[(6-amino-2-pyridinyl)methylcarbamoyl]-3-pyridinyl]carbamate
CID 138047384
tert-butyl N-[6-[formyl(pentyl)amino]-3-pyridinyl]carbamate
CID 123908026
tert-butyl N-[6-[2-methyl-2-(1-methylimidazol-4-yl)propanoyl]-3-pyridinyl]carbamate
CID 164562636

Frequently Asked Questions

What is the IUPAC name of diethyl oxalate;ethyl 4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]-2,4-dioxobutanoate?
The IUPAC name of diethyl oxalate;ethyl 4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]-2,4-dioxobutanoate (CID 157051826) is diethyl oxalate;ethyl 4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]-2,4-dioxobutanoate.
What is the SMILES notation for diethyl oxalate;ethyl 4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]-2,4-dioxobutanoate?
The canonical SMILES for diethyl oxalate;ethyl 4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]-2,4-dioxobutanoate is CCOC(=O)C(=O)CC(=O)c1ccc(NC(=O)OC(C)(C)C)cn1.CCOC(=O)C(=O)OCC.
What is the InChIKey of diethyl oxalate;ethyl 4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]-2,4-dioxobutanoate?
The InChIKey is AAHIKKDFDZODKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O6.C6H10O4/c1-5-23-14(21)13(20)8-12(19)11-7-6-10(9-17-11)18-15(22)24-16(2,3)4;1-3-9-5(7)6(8)10-4-2/h6-7,9H,5,8H2,1-4H3,(H,18,22);3-4H2,1-2H3.
What are the key properties of diethyl oxalate;ethyl 4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]-2,4-dioxobutanoate?
diethyl oxalate;ethyl 4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]-2,4-dioxobutanoate has a molecular weight of 482.49 g/mol, XLogP of 2.25, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl oxalate;ethyl 4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]-2,4-dioxobutanoate is sourced from PubChem (CID 157051826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).