1-tert-butyl-4-cyclohexylazetidine-2,3-dione

C13H21NO2 — CID 166438371

IUPAC1-tert-butyl-4-cyclohexylazetidine-2,3-dione
SMILESCC(C)(C)N1C(=O)C(=O)C1C1CCCCC1
InChIInChI=1S/C13H21NO2/c1-13(2,3)14-10(11(15)12(14)16)9-7-5-4-6-8-9/h9-10H,4-8H2,1-3H3
InChIKeyPVAABNSAMRLJLQ-UHFFFAOYSA-N
MW223.32 g/mol
LogP2.15
Rot. Bonds1

About 1-tert-butyl-4-cyclohexylazetidine-2,3-dione

1-tert-butyl-4-cyclohexylazetidine-2,3-dione (PubChem CID 166438371) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is 1-tert-butyl-4-cyclohexylazetidine-2,3-dione.

Molecular Properties

Compound Name1-tert-butyl-4-cyclohexylazetidine-2,3-dione
PubChem CID166438371
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Name1-tert-butyl-4-cyclohexylazetidine-2,3-dione
SMILESCC(C)(C)N1C(=O)C(=O)C1C1CCCCC1
InChIInChI=1S/C13H21NO2/c1-13(2,3)14-10(11(15)12(14)16)9-7-5-4-6-8-9/h9-10H,4-8H2,1-3H3
InChIKeyPVAABNSAMRLJLQ-UHFFFAOYSA-N
XLogP2.15
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 1-tert-butyl-4-cyclohexylazetidine-2,3-dione?
The IUPAC name of 1-tert-butyl-4-cyclohexylazetidine-2,3-dione (CID 166438371) is 1-tert-butyl-4-cyclohexylazetidine-2,3-dione.
What is the SMILES notation for 1-tert-butyl-4-cyclohexylazetidine-2,3-dione?
The canonical SMILES for 1-tert-butyl-4-cyclohexylazetidine-2,3-dione is CC(C)(C)N1C(=O)C(=O)C1C1CCCCC1.
What is the InChIKey of 1-tert-butyl-4-cyclohexylazetidine-2,3-dione?
The InChIKey is PVAABNSAMRLJLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2/c1-13(2,3)14-10(11(15)12(14)16)9-7-5-4-6-8-9/h9-10H,4-8H2,1-3H3.
What are the key properties of 1-tert-butyl-4-cyclohexylazetidine-2,3-dione?
1-tert-butyl-4-cyclohexylazetidine-2,3-dione has a molecular weight of 223.32 g/mol, XLogP of 2.15, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-cyclohexylazetidine-2,3-dione is sourced from PubChem (CID 166438371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).