3-tert-butyl-6-ethylidene-7-oxo-4-oxa-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C12H15NO4 — CID 57295794

IUPAC3-tert-butyl-6-ethylidene-7-oxo-4-oxa-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCC=C1C(=O)N2C(C(=O)O)=C(C(C)(C)C)OC12
InChIInChI=1S/C12H15NO4/c1-5-6-9(14)13-7(11(15)16)8(12(2,3)4)17-10(6)13/h5,10H,1-4H3,(H,15,16)
InChIKeyBDEPOEQFEABJAN-UHFFFAOYSA-N
MW237.25 g/mol
LogP1.47
Rot. Bonds1

About 3-tert-butyl-6-ethylidene-7-oxo-4-oxa-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

3-tert-butyl-6-ethylidene-7-oxo-4-oxa-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 57295794) has the molecular formula C12H15NO4 and a molecular weight of 237.25 g/mol. Its IUPAC name is 3-tert-butyl-6-ethylidene-7-oxo-4-oxa-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-tert-butyl-6-ethylidene-7-oxo-4-oxa-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID57295794
Molecular FormulaC12H15NO4
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Name3-tert-butyl-6-ethylidene-7-oxo-4-oxa-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCC=C1C(=O)N2C(C(=O)O)=C(C(C)(C)C)OC12
InChIInChI=1S/C12H15NO4/c1-5-6-9(14)13-7(11(15)16)8(12(2,3)4)17-10(6)13/h5,10H,1-4H3,(H,15,16)
InChIKeyBDEPOEQFEABJAN-UHFFFAOYSA-N
XLogP1.47
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 51.47
H-Bond Donors ≤ 51
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 3-tert-butyl-6-ethylidene-7-oxo-4-oxa-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of 3-tert-butyl-6-ethylidene-7-oxo-4-oxa-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 57295794) is 3-tert-butyl-6-ethylidene-7-oxo-4-oxa-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for 3-tert-butyl-6-ethylidene-7-oxo-4-oxa-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for 3-tert-butyl-6-ethylidene-7-oxo-4-oxa-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is CC=C1C(=O)N2C(C(=O)O)=C(C(C)(C)C)OC12.
What is the InChIKey of 3-tert-butyl-6-ethylidene-7-oxo-4-oxa-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is BDEPOEQFEABJAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4/c1-5-6-9(14)13-7(11(15)16)8(12(2,3)4)17-10(6)13/h5,10H,1-4H3,(H,15,16).
What are the key properties of 3-tert-butyl-6-ethylidene-7-oxo-4-oxa-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
3-tert-butyl-6-ethylidene-7-oxo-4-oxa-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 237.25 g/mol, XLogP of 1.47, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-6-ethylidene-7-oxo-4-oxa-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 57295794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).