Tert-butyl (3E)-3-butylidene-2-oxoazetidine-1-carboxylate

C12H19NO3 — CID 102280280

IUPACtert-butyl (3E)-3-butylidene-2-oxoazetidine-1-carboxylate
SMILESCCC/C=C1\CN(C(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C12H19NO3/c1-5-6-7-9-8-13(10(9)14)11(15)16-12(2,3)4/h7H,5-6,8H2,1-4H3/b9-7+
InChIKeyINNYJNFLNVDVAU-VQHVLOKHSA-N
MW225.29 g/mol
LogP2.49
Rot. Bonds2

About Tert-butyl (3E)-3-butylidene-2-oxoazetidine-1-carboxylate

Tert-butyl (3E)-3-butylidene-2-oxoazetidine-1-carboxylate (PubChem CID 102280280) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is tert-butyl (3E)-3-butylidene-2-oxoazetidine-1-carboxylate.

Molecular Properties

Compound NameTert-butyl (3E)-3-butylidene-2-oxoazetidine-1-carboxylate
PubChem CID102280280
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Nametert-butyl (3E)-3-butylidene-2-oxoazetidine-1-carboxylate
SMILESCCC/C=C1\CN(C(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C12H19NO3/c1-5-6-7-9-8-13(10(9)14)11(15)16-12(2,3)4/h7H,5-6,8H2,1-4H3/b9-7+
InChIKeyINNYJNFLNVDVAU-VQHVLOKHSA-N
XLogP2.49
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 ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of Tert-butyl (3E)-3-butylidene-2-oxoazetidine-1-carboxylate?
The IUPAC name of Tert-butyl (3E)-3-butylidene-2-oxoazetidine-1-carboxylate (CID 102280280) is tert-butyl (3E)-3-butylidene-2-oxoazetidine-1-carboxylate.
What is the SMILES notation for Tert-butyl (3E)-3-butylidene-2-oxoazetidine-1-carboxylate?
The canonical SMILES for Tert-butyl (3E)-3-butylidene-2-oxoazetidine-1-carboxylate is CCC/C=C1\CN(C(=O)OC(C)(C)C)C1=O.
What is the InChIKey of Tert-butyl (3E)-3-butylidene-2-oxoazetidine-1-carboxylate?
The InChIKey is INNYJNFLNVDVAU-VQHVLOKHSA-N. The full InChI is InChI=1S/C12H19NO3/c1-5-6-7-9-8-13(10(9)14)11(15)16-12(2,3)4/h7H,5-6,8H2,1-4H3/b9-7+.
What are the key properties of Tert-butyl (3E)-3-butylidene-2-oxoazetidine-1-carboxylate?
Tert-butyl (3E)-3-butylidene-2-oxoazetidine-1-carboxylate has a molecular weight of 225.29 g/mol, XLogP of 2.49, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for Tert-butyl (3E)-3-butylidene-2-oxoazetidine-1-carboxylate is sourced from PubChem (CID 102280280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).