tert-butyl 2-[2-(2-methoxy-2-oxoethoxy)ethyl]-2-(5-methylpyridine-3-carbonyl)-3-oxobutanoate

C20H27NO7 — CID 69307091

IUPACtert-butyl 2-[2-(2-methoxy-2-oxoethoxy)ethyl]-2-(5-methylpyridine-3-carbonyl)-3-oxobutanoate
SMILESCOC(=O)COCCC(C(C)=O)(C(=O)OC(C)(C)C)C(=O)c1cncc(C)c1
InChIInChI=1S/C20H27NO7/c1-13-9-15(11-21-10-13)17(24)20(14(2)22,18(25)28-19(3,4)5)7-8-27-12-16(23)26-6/h9-11H,7-8,12H2,1-6H3
InChIKeySRFGRVBXSTWFDW-UHFFFAOYSA-N
MW393.44 g/mol
LogP2.07
Rot. Bonds9

About tert-butyl 2-[2-(2-methoxy-2-oxoethoxy)ethyl]-2-(5-methylpyridine-3-carbonyl)-3-oxobutanoate

tert-butyl 2-[2-(2-methoxy-2-oxoethoxy)ethyl]-2-(5-methylpyridine-3-carbonyl)-3-oxobutanoate (PubChem CID 69307091) has the molecular formula C20H27NO7 and a molecular weight of 393.44 g/mol. Its IUPAC name is tert-butyl 2-[2-(2-methoxy-2-oxoethoxy)ethyl]-2-(5-methylpyridine-3-carbonyl)-3-oxobutanoate.

Molecular Properties

Compound Nametert-butyl 2-[2-(2-methoxy-2-oxoethoxy)ethyl]-2-(5-methylpyridine-3-carbonyl)-3-oxobutanoate
PubChem CID69307091
Molecular FormulaC20H27NO7
Molecular Weight393.44 g/mol
Exact Mass393.18
IUPAC Nametert-butyl 2-[2-(2-methoxy-2-oxoethoxy)ethyl]-2-(5-methylpyridine-3-carbonyl)-3-oxobutanoate
SMILESCOC(=O)COCCC(C(C)=O)(C(=O)OC(C)(C)C)C(=O)c1cncc(C)c1
InChIInChI=1S/C20H27NO7/c1-13-9-15(11-21-10-13)17(24)20(14(2)22,18(25)28-19(3,4)5)7-8-27-12-16(23)26-6/h9-11H,7-8,12H2,1-6H3
InChIKeySRFGRVBXSTWFDW-UHFFFAOYSA-N
XLogP2.07
TPSA108.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-acetyl-2-(5-methylpyridine-3-carbonyl)pentanedioic acid
CID 151928685
1-O-tert-butyl 6-O-ethyl 2-(5-bromopyridine-3-carbonyl)-2-[2-(2-methylpropoxy)acetyl]hexanedioate
CID 68803719
2-(2-methoxyacetyl)-2-(5-methylpyridine-3-carbonyl)hexanedioic acid
CID 150745704
N-(4-hydroxy-1-methoxy-2-methylbutan-2-yl)-5-methylpyridine-3-carboxamide
CID 110002826
N-[2,2-dimethyl-3-[(5-methylpyridine-3-carbonyl)amino]propyl]-5-methylpyridine-3-carboxamide
CID 71994778
N-[2-(2-bromoethoxy)ethyl]-5-methylpyridine-3-carboxamide
CID 114309523
2-ethyl-2-hydroxy-1-(5-methyl-3-pyridinyl)butan-1-one
CID 103446963
2-(aminomethyl)-2-methyl-1-(5-methyl-3-pyridinyl)butan-1-one
CID 116610906
ethyl 3-(5-methyl-3-pyridinyl)-3-oxopropanoate
CID 142316844
4-amino-4-methyl-1-(5-methyl-3-pyridinyl)pentan-1-one
CID 116571374
tert-butyl 2-[2-(3,3-dimethylbutoxy)ethoxy]acetate
CID 176640180
N-(2-bromo-3-methoxypropyl)-5-methylpyridine-3-carboxamide
CID 114310132

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-(2-methoxy-2-oxoethoxy)ethyl]-2-(5-methylpyridine-3-carbonyl)-3-oxobutanoate?
The IUPAC name of tert-butyl 2-[2-(2-methoxy-2-oxoethoxy)ethyl]-2-(5-methylpyridine-3-carbonyl)-3-oxobutanoate (CID 69307091) is tert-butyl 2-[2-(2-methoxy-2-oxoethoxy)ethyl]-2-(5-methylpyridine-3-carbonyl)-3-oxobutanoate.
What is the SMILES notation for tert-butyl 2-[2-(2-methoxy-2-oxoethoxy)ethyl]-2-(5-methylpyridine-3-carbonyl)-3-oxobutanoate?
The canonical SMILES for tert-butyl 2-[2-(2-methoxy-2-oxoethoxy)ethyl]-2-(5-methylpyridine-3-carbonyl)-3-oxobutanoate is COC(=O)COCCC(C(C)=O)(C(=O)OC(C)(C)C)C(=O)c1cncc(C)c1.
What is the InChIKey of tert-butyl 2-[2-(2-methoxy-2-oxoethoxy)ethyl]-2-(5-methylpyridine-3-carbonyl)-3-oxobutanoate?
The InChIKey is SRFGRVBXSTWFDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO7/c1-13-9-15(11-21-10-13)17(24)20(14(2)22,18(25)28-19(3,4)5)7-8-27-12-16(23)26-6/h9-11H,7-8,12H2,1-6H3.
What are the key properties of tert-butyl 2-[2-(2-methoxy-2-oxoethoxy)ethyl]-2-(5-methylpyridine-3-carbonyl)-3-oxobutanoate?
tert-butyl 2-[2-(2-methoxy-2-oxoethoxy)ethyl]-2-(5-methylpyridine-3-carbonyl)-3-oxobutanoate has a molecular weight of 393.44 g/mol, XLogP of 2.07, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-(2-methoxy-2-oxoethoxy)ethyl]-2-(5-methylpyridine-3-carbonyl)-3-oxobutanoate is sourced from PubChem (CID 69307091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).