tert-butyl 2-(2-methylprop-1-enyl)-4-oxoazetidine-1-carboxylate

C12H19NO3 — CID 142639891

IUPACtert-butyl 2-(2-methylprop-1-enyl)-4-oxoazetidine-1-carboxylate
SMILESCC(C)=CC1CC(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C12H19NO3/c1-8(2)6-9-7-10(14)13(9)11(15)16-12(3,4)5/h6,9H,7H2,1-5H3
InChIKeyDBJIDTPDXIBNIM-UHFFFAOYSA-N
MW225.29 g/mol
LogP2.49
Rot. Bonds1

About tert-butyl 2-(2-methylprop-1-enyl)-4-oxoazetidine-1-carboxylate

tert-butyl 2-(2-methylprop-1-enyl)-4-oxoazetidine-1-carboxylate (PubChem CID 142639891) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is tert-butyl 2-(2-methylprop-1-enyl)-4-oxoazetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(2-methylprop-1-enyl)-4-oxoazetidine-1-carboxylate
PubChem CID142639891
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Nametert-butyl 2-(2-methylprop-1-enyl)-4-oxoazetidine-1-carboxylate
SMILESCC(C)=CC1CC(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C12H19NO3/c1-8(2)6-9-7-10(14)13(9)11(15)16-12(3,4)5/h6,9H,7H2,1-5H3
InChIKeyDBJIDTPDXIBNIM-UHFFFAOYSA-N
XLogP2.49
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2-methylprop-1-enyl)-4-oxoazetidine-1-carboxylate?
The IUPAC name of tert-butyl 2-(2-methylprop-1-enyl)-4-oxoazetidine-1-carboxylate (CID 142639891) is tert-butyl 2-(2-methylprop-1-enyl)-4-oxoazetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(2-methylprop-1-enyl)-4-oxoazetidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-(2-methylprop-1-enyl)-4-oxoazetidine-1-carboxylate is CC(C)=CC1CC(=O)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-(2-methylprop-1-enyl)-4-oxoazetidine-1-carboxylate?
The InChIKey is DBJIDTPDXIBNIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3/c1-8(2)6-9-7-10(14)13(9)11(15)16-12(3,4)5/h6,9H,7H2,1-5H3.
What are the key properties of tert-butyl 2-(2-methylprop-1-enyl)-4-oxoazetidine-1-carboxylate?
tert-butyl 2-(2-methylprop-1-enyl)-4-oxoazetidine-1-carboxylate has a molecular weight of 225.29 g/mol, XLogP of 2.49, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2-methylprop-1-enyl)-4-oxoazetidine-1-carboxylate is sourced from PubChem (CID 142639891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).