2-tert-butyl-6,6-dimethyl-1,3a,5,6a-tetrahydrocyclopenta[c]pyrrole-3,4-dione

C13H21NO2 — CID 15548471

IUPAC2-tert-butyl-6,6-dimethyl-1,3a,5,6a-tetrahydrocyclopenta[c]pyrrole-3,4-dione
SMILESCC1(C)CC(=O)C2C(=O)N(C(C)(C)C)CC21
InChIInChI=1S/C13H21NO2/c1-12(2,3)14-7-8-10(11(14)16)9(15)6-13(8,4)5/h8,10H,6-7H2,1-5H3
InChIKeyIDVKGGUPZHSCIQ-UHFFFAOYSA-N
MW223.32 g/mol
LogP1.86
Rot. Bonds

About 2-tert-butyl-6,6-dimethyl-1,3a,5,6a-tetrahydrocyclopenta[c]pyrrole-3,4-dione

2-tert-butyl-6,6-dimethyl-1,3a,5,6a-tetrahydrocyclopenta[c]pyrrole-3,4-dione (PubChem CID 15548471) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is 2-tert-butyl-6,6-dimethyl-1,3a,5,6a-tetrahydrocyclopenta[c]pyrrole-3,4-dione.

Molecular Properties

Compound Name2-tert-butyl-6,6-dimethyl-1,3a,5,6a-tetrahydrocyclopenta[c]pyrrole-3,4-dione
PubChem CID15548471
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Name2-tert-butyl-6,6-dimethyl-1,3a,5,6a-tetrahydrocyclopenta[c]pyrrole-3,4-dione
SMILESCC1(C)CC(=O)C2C(=O)N(C(C)(C)C)CC21
InChIInChI=1S/C13H21NO2/c1-12(2,3)14-7-8-10(11(14)16)9(15)6-13(8,4)5/h8,10H,6-7H2,1-5H3
InChIKeyIDVKGGUPZHSCIQ-UHFFFAOYSA-N
XLogP1.86
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6,6-dimethyl-1,3a,5,6a-tetrahydrocyclopenta[c]pyrrole-3,4-dione?
The IUPAC name of 2-tert-butyl-6,6-dimethyl-1,3a,5,6a-tetrahydrocyclopenta[c]pyrrole-3,4-dione (CID 15548471) is 2-tert-butyl-6,6-dimethyl-1,3a,5,6a-tetrahydrocyclopenta[c]pyrrole-3,4-dione.
What is the SMILES notation for 2-tert-butyl-6,6-dimethyl-1,3a,5,6a-tetrahydrocyclopenta[c]pyrrole-3,4-dione?
The canonical SMILES for 2-tert-butyl-6,6-dimethyl-1,3a,5,6a-tetrahydrocyclopenta[c]pyrrole-3,4-dione is CC1(C)CC(=O)C2C(=O)N(C(C)(C)C)CC21.
What is the InChIKey of 2-tert-butyl-6,6-dimethyl-1,3a,5,6a-tetrahydrocyclopenta[c]pyrrole-3,4-dione?
The InChIKey is IDVKGGUPZHSCIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2/c1-12(2,3)14-7-8-10(11(14)16)9(15)6-13(8,4)5/h8,10H,6-7H2,1-5H3.
What are the key properties of 2-tert-butyl-6,6-dimethyl-1,3a,5,6a-tetrahydrocyclopenta[c]pyrrole-3,4-dione?
2-tert-butyl-6,6-dimethyl-1,3a,5,6a-tetrahydrocyclopenta[c]pyrrole-3,4-dione has a molecular weight of 223.32 g/mol, XLogP of 1.86, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6,6-dimethyl-1,3a,5,6a-tetrahydrocyclopenta[c]pyrrole-3,4-dione is sourced from PubChem (CID 15548471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).