tert-butyl 2-(1-methyl-2,6-dioxopiperidin-3-yl)acetate

C12H19NO4 — CID 58127117

IUPACtert-butyl 2-(1-methyl-2,6-dioxopiperidin-3-yl)acetate
SMILESCN1C(=O)CCC(CC(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C12H19NO4/c1-12(2,3)17-10(15)7-8-5-6-9(14)13(4)11(8)16/h8H,5-7H2,1-4H3
InChIKeyJIRCUQOTPGDOKM-UHFFFAOYSA-N
MW241.29 g/mol
LogP1.11
Rot. Bonds2

About tert-butyl 2-(1-methyl-2,6-dioxopiperidin-3-yl)acetate

tert-butyl 2-(1-methyl-2,6-dioxopiperidin-3-yl)acetate (PubChem CID 58127117) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is tert-butyl 2-(1-methyl-2,6-dioxopiperidin-3-yl)acetate.

Molecular Properties

Compound Nametert-butyl 2-(1-methyl-2,6-dioxopiperidin-3-yl)acetate
PubChem CID58127117
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Nametert-butyl 2-(1-methyl-2,6-dioxopiperidin-3-yl)acetate
SMILESCN1C(=O)CCC(CC(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C12H19NO4/c1-12(2,3)17-10(15)7-8-5-6-9(14)13(4)11(8)16/h8H,5-7H2,1-4H3
InChIKeyJIRCUQOTPGDOKM-UHFFFAOYSA-N
XLogP1.11
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(1-methyl-2,6-dioxopiperidin-3-yl)acetate?
The IUPAC name of tert-butyl 2-(1-methyl-2,6-dioxopiperidin-3-yl)acetate (CID 58127117) is tert-butyl 2-(1-methyl-2,6-dioxopiperidin-3-yl)acetate.
What is the SMILES notation for tert-butyl 2-(1-methyl-2,6-dioxopiperidin-3-yl)acetate?
The canonical SMILES for tert-butyl 2-(1-methyl-2,6-dioxopiperidin-3-yl)acetate is CN1C(=O)CCC(CC(=O)OC(C)(C)C)C1=O.
What is the InChIKey of tert-butyl 2-(1-methyl-2,6-dioxopiperidin-3-yl)acetate?
The InChIKey is JIRCUQOTPGDOKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO4/c1-12(2,3)17-10(15)7-8-5-6-9(14)13(4)11(8)16/h8H,5-7H2,1-4H3.
What are the key properties of tert-butyl 2-(1-methyl-2,6-dioxopiperidin-3-yl)acetate?
tert-butyl 2-(1-methyl-2,6-dioxopiperidin-3-yl)acetate has a molecular weight of 241.29 g/mol, XLogP of 1.11, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(1-methyl-2,6-dioxopiperidin-3-yl)acetate is sourced from PubChem (CID 58127117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).