(2E)-1-tert-butyl-2-(dimethylaminomethylidene)-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylic acid

C15H24N2O3 — CID 155368807

IUPAC(2E)-1-tert-butyl-2-(dimethylaminomethylidene)-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylic acid
SMILESCN(C)/C=C1/C(=O)CC2CCC1(C(C)(C)C)N2C(=O)O
InChIInChI=1S/C15H24N2O3/c1-14(2,3)15-7-6-10(17(15)13(19)20)8-12(18)11(15)9-16(4)5/h9-10H,6-8H2,1-5H3,(H,19,20)/b11-9-
InChIKeyDMLGJNFIXNQOLH-LUAWRHEFSA-N
MW280.37 g/mol
LogP2.33
Rot. Bonds1

About (2E)-1-tert-butyl-2-(dimethylaminomethylidene)-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylic acid

(2E)-1-tert-butyl-2-(dimethylaminomethylidene)-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylic acid (PubChem CID 155368807) has the molecular formula C15H24N2O3 and a molecular weight of 280.37 g/mol. Its IUPAC name is (2E)-1-tert-butyl-2-(dimethylaminomethylidene)-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylic acid.

Molecular Properties

Compound Name(2E)-1-tert-butyl-2-(dimethylaminomethylidene)-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylic acid
PubChem CID155368807
Molecular FormulaC15H24N2O3
Molecular Weight280.37 g/mol
Exact Mass280.18
IUPAC Name(2E)-1-tert-butyl-2-(dimethylaminomethylidene)-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylic acid
SMILESCN(C)/C=C1/C(=O)CC2CCC1(C(C)(C)C)N2C(=O)O
InChIInChI=1S/C15H24N2O3/c1-14(2,3)15-7-6-10(17(15)13(19)20)8-12(18)11(15)9-16(4)5/h9-10H,6-8H2,1-5H3,(H,19,20)/b11-9-
InChIKeyDMLGJNFIXNQOLH-LUAWRHEFSA-N
XLogP2.33
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 52.33
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 (2E)-1-tert-butyl-2-(dimethylaminomethylidene)-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylic acid?
The IUPAC name of (2E)-1-tert-butyl-2-(dimethylaminomethylidene)-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylic acid (CID 155368807) is (2E)-1-tert-butyl-2-(dimethylaminomethylidene)-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylic acid.
What is the SMILES notation for (2E)-1-tert-butyl-2-(dimethylaminomethylidene)-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylic acid?
The canonical SMILES for (2E)-1-tert-butyl-2-(dimethylaminomethylidene)-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylic acid is CN(C)/C=C1/C(=O)CC2CCC1(C(C)(C)C)N2C(=O)O.
What is the InChIKey of (2E)-1-tert-butyl-2-(dimethylaminomethylidene)-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylic acid?
The InChIKey is DMLGJNFIXNQOLH-LUAWRHEFSA-N. The full InChI is InChI=1S/C15H24N2O3/c1-14(2,3)15-7-6-10(17(15)13(19)20)8-12(18)11(15)9-16(4)5/h9-10H,6-8H2,1-5H3,(H,19,20)/b11-9-.
What are the key properties of (2E)-1-tert-butyl-2-(dimethylaminomethylidene)-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylic acid?
(2E)-1-tert-butyl-2-(dimethylaminomethylidene)-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylic acid has a molecular weight of 280.37 g/mol, XLogP of 2.33, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-1-tert-butyl-2-(dimethylaminomethylidene)-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylic acid is sourced from PubChem (CID 155368807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).