tert-butyl 3-cyclopropyl-3-formylazetidine-1-carboxylate

C12H19NO3 — CID 166432670

IUPACtert-butyl 3-cyclopropyl-3-formylazetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(C=O)(C2CC2)C1
InChIInChI=1S/C12H19NO3/c1-11(2,3)16-10(15)13-6-12(7-13,8-14)9-4-5-9/h8-9H,4-7H2,1-3H3
InChIKeyPEZVBJKPOYUZMG-UHFFFAOYSA-N
MW225.29 g/mol
LogP1.83
Rot. Bonds2

About tert-butyl 3-cyclopropyl-3-formylazetidine-1-carboxylate

tert-butyl 3-cyclopropyl-3-formylazetidine-1-carboxylate (PubChem CID 166432670) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is tert-butyl 3-cyclopropyl-3-formylazetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-cyclopropyl-3-formylazetidine-1-carboxylate
PubChem CID166432670
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Nametert-butyl 3-cyclopropyl-3-formylazetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(C=O)(C2CC2)C1
InChIInChI=1S/C12H19NO3/c1-11(2,3)16-10(15)13-6-12(7-13,8-14)9-4-5-9/h8-9H,4-7H2,1-3H3
InChIKeyPEZVBJKPOYUZMG-UHFFFAOYSA-N
XLogP1.83
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl 3-cyclopropyl-3-formylazetidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-cyclopropyl-3-formylazetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-cyclopropyl-3-formylazetidine-1-carboxylate (CID 166432670) is tert-butyl 3-cyclopropyl-3-formylazetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-cyclopropyl-3-formylazetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-cyclopropyl-3-formylazetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(C=O)(C2CC2)C1.
What is the InChIKey of tert-butyl 3-cyclopropyl-3-formylazetidine-1-carboxylate?
The InChIKey is PEZVBJKPOYUZMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3/c1-11(2,3)16-10(15)13-6-12(7-13,8-14)9-4-5-9/h8-9H,4-7H2,1-3H3.
What are the key properties of tert-butyl 3-cyclopropyl-3-formylazetidine-1-carboxylate?
tert-butyl 3-cyclopropyl-3-formylazetidine-1-carboxylate has a molecular weight of 225.29 g/mol, XLogP of 1.83, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-cyclopropyl-3-formylazetidine-1-carboxylate is sourced from PubChem (CID 166432670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).