3-tert-butyl-4-pyrrolidin-1-ylcyclobut-3-ene-1,2-dione

C12H17NO2 — CID 70905980

IUPAC3-tert-butyl-4-pyrrolidin-1-ylcyclobut-3-ene-1,2-dione
SMILESCC(C)(C)c1c(N2CCCC2)c(=O)c1=O
InChIInChI=1S/C12H17NO2/c1-12(2,3)8-9(11(15)10(8)14)13-6-4-5-7-13/h4-7H2,1-3H3
InChIKeyDEBKSFLXRKRPIZ-UHFFFAOYSA-N
MW207.27 g/mol
LogP1.18
Rot. Bonds1

About 3-tert-butyl-4-pyrrolidin-1-ylcyclobut-3-ene-1,2-dione

3-tert-butyl-4-pyrrolidin-1-ylcyclobut-3-ene-1,2-dione (PubChem CID 70905980) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is 3-tert-butyl-4-pyrrolidin-1-ylcyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-tert-butyl-4-pyrrolidin-1-ylcyclobut-3-ene-1,2-dione
PubChem CID70905980
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Name3-tert-butyl-4-pyrrolidin-1-ylcyclobut-3-ene-1,2-dione
SMILESCC(C)(C)c1c(N2CCCC2)c(=O)c1=O
InChIInChI=1S/C12H17NO2/c1-12(2,3)8-9(11(15)10(8)14)13-6-4-5-7-13/h4-7H2,1-3H3
InChIKeyDEBKSFLXRKRPIZ-UHFFFAOYSA-N
XLogP1.18
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 51.18
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-pyrrolidin-1-ylcyclobut-3-ene-1,2-dione?
The IUPAC name of 3-tert-butyl-4-pyrrolidin-1-ylcyclobut-3-ene-1,2-dione (CID 70905980) is 3-tert-butyl-4-pyrrolidin-1-ylcyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-tert-butyl-4-pyrrolidin-1-ylcyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-tert-butyl-4-pyrrolidin-1-ylcyclobut-3-ene-1,2-dione is CC(C)(C)c1c(N2CCCC2)c(=O)c1=O.
What is the InChIKey of 3-tert-butyl-4-pyrrolidin-1-ylcyclobut-3-ene-1,2-dione?
The InChIKey is DEBKSFLXRKRPIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2/c1-12(2,3)8-9(11(15)10(8)14)13-6-4-5-7-13/h4-7H2,1-3H3.
What are the key properties of 3-tert-butyl-4-pyrrolidin-1-ylcyclobut-3-ene-1,2-dione?
3-tert-butyl-4-pyrrolidin-1-ylcyclobut-3-ene-1,2-dione has a molecular weight of 207.27 g/mol, XLogP of 1.18, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-4-pyrrolidin-1-ylcyclobut-3-ene-1,2-dione is sourced from PubChem (CID 70905980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).