tert-butyl 5-(dimethylamino)-4,5-dioxopentanoate

C11H19NO4 — CID 158207133

IUPACtert-butyl 5-(dimethylamino)-4,5-dioxopentanoate
SMILESCN(C)C(=O)C(=O)CCC(=O)OC(C)(C)C
InChIInChI=1S/C11H19NO4/c1-11(2,3)16-9(14)7-6-8(13)10(15)12(4)5/h6-7H2,1-5H3
InChIKeyKYFQDRQBDLIUGQ-UHFFFAOYSA-N
MW229.28 g/mol
LogP0.77
Rot. Bonds4

About tert-butyl 5-(dimethylamino)-4,5-dioxopentanoate

tert-butyl 5-(dimethylamino)-4,5-dioxopentanoate (PubChem CID 158207133) has the molecular formula C11H19NO4 and a molecular weight of 229.28 g/mol. Its IUPAC name is tert-butyl 5-(dimethylamino)-4,5-dioxopentanoate.

Molecular Properties

Compound Nametert-butyl 5-(dimethylamino)-4,5-dioxopentanoate
PubChem CID158207133
Molecular FormulaC11H19NO4
Molecular Weight229.28 g/mol
Exact Mass229.13
IUPAC Nametert-butyl 5-(dimethylamino)-4,5-dioxopentanoate
SMILESCN(C)C(=O)C(=O)CCC(=O)OC(C)(C)C
InChIInChI=1S/C11H19NO4/c1-11(2,3)16-9(14)7-6-8(13)10(15)12(4)5/h6-7H2,1-5H3
InChIKeyKYFQDRQBDLIUGQ-UHFFFAOYSA-N
XLogP0.77
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-(dimethylamino)-4-oxobutanoate
CID 106706987
ditert-butyl pentanedioate
CID 3016405
tert-butyl 4-[methyl(propyl)amino]-4-oxobutanoate
CID 106707015
tert-butyl 4-[2-hydroxyethyl(methyl)amino]-4-oxobutanoate
CID 106707073
tert-butyl 3-[2-[2-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 18374585
tert-butyl 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 162642491
tert-butyl 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 170917699
8-[(2-methylpropan-2-yl)oxy]-8-oxooctanoate
CID 22106907
tert-butyl 3-[2-(2,5-dioxopyrrol-1-yl)ethyl-methylamino]propanoate
CID 178129177
tert-butyl 5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate
CID 163409952
tert-butyl 3-[cyclopropyl(methyl)amino]propanoate
CID 115590859
tert-butyl 3-[2-[2-(dimethylamino)ethoxy]ethoxy]propanoate
CID 14833119

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(dimethylamino)-4,5-dioxopentanoate?
The IUPAC name of tert-butyl 5-(dimethylamino)-4,5-dioxopentanoate (CID 158207133) is tert-butyl 5-(dimethylamino)-4,5-dioxopentanoate.
What is the SMILES notation for tert-butyl 5-(dimethylamino)-4,5-dioxopentanoate?
The canonical SMILES for tert-butyl 5-(dimethylamino)-4,5-dioxopentanoate is CN(C)C(=O)C(=O)CCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 5-(dimethylamino)-4,5-dioxopentanoate?
The InChIKey is KYFQDRQBDLIUGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO4/c1-11(2,3)16-9(14)7-6-8(13)10(15)12(4)5/h6-7H2,1-5H3.
What are the key properties of tert-butyl 5-(dimethylamino)-4,5-dioxopentanoate?
tert-butyl 5-(dimethylamino)-4,5-dioxopentanoate has a molecular weight of 229.28 g/mol, XLogP of 0.77, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(dimethylamino)-4,5-dioxopentanoate is sourced from PubChem (CID 158207133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).