3-tert-butyl-4-[methyl(2-methylpropyl)amino]cyclobut-3-ene-1,2-dione

C13H21NO2 — CID 59832917

IUPAC3-tert-butyl-4-[methyl(2-methylpropyl)amino]cyclobut-3-ene-1,2-dione
SMILESCC(C)CN(C)c1c(C(C)(C)C)c(=O)c1=O
InChIInChI=1S/C13H21NO2/c1-8(2)7-14(6)10-9(13(3,4)5)11(15)12(10)16/h8H,7H2,1-6H3
InChIKeyUBLBOBIGLCLHCK-UHFFFAOYSA-N
MW223.32 g/mol
LogP1.67
Rot. Bonds3

About 3-tert-butyl-4-[methyl(2-methylpropyl)amino]cyclobut-3-ene-1,2-dione

3-tert-butyl-4-[methyl(2-methylpropyl)amino]cyclobut-3-ene-1,2-dione (PubChem CID 59832917) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is 3-tert-butyl-4-[methyl(2-methylpropyl)amino]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-tert-butyl-4-[methyl(2-methylpropyl)amino]cyclobut-3-ene-1,2-dione
PubChem CID59832917
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Name3-tert-butyl-4-[methyl(2-methylpropyl)amino]cyclobut-3-ene-1,2-dione
SMILESCC(C)CN(C)c1c(C(C)(C)C)c(=O)c1=O
InChIInChI=1S/C13H21NO2/c1-8(2)7-14(6)10-9(13(3,4)5)11(15)12(10)16/h8H,7H2,1-6H3
InChIKeyUBLBOBIGLCLHCK-UHFFFAOYSA-N
XLogP1.67
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-4-[methyl(2-methylpropyl)amino]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-tert-butyl-4-[methyl(2-methylpropyl)amino]cyclobut-3-ene-1,2-dione (CID 59832917) is 3-tert-butyl-4-[methyl(2-methylpropyl)amino]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-tert-butyl-4-[methyl(2-methylpropyl)amino]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-tert-butyl-4-[methyl(2-methylpropyl)amino]cyclobut-3-ene-1,2-dione is CC(C)CN(C)c1c(C(C)(C)C)c(=O)c1=O.
What is the InChIKey of 3-tert-butyl-4-[methyl(2-methylpropyl)amino]cyclobut-3-ene-1,2-dione?
The InChIKey is UBLBOBIGLCLHCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2/c1-8(2)7-14(6)10-9(13(3,4)5)11(15)12(10)16/h8H,7H2,1-6H3.
What are the key properties of 3-tert-butyl-4-[methyl(2-methylpropyl)amino]cyclobut-3-ene-1,2-dione?
3-tert-butyl-4-[methyl(2-methylpropyl)amino]cyclobut-3-ene-1,2-dione has a molecular weight of 223.32 g/mol, XLogP of 1.67, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-4-[methyl(2-methylpropyl)amino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 59832917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).