CAS 952183-18-5|tert-butyl 2-(2-methoxy-2-oxo-1-phenylethyl)-1,2-diazinane-1-carboxylate|tert-Butyl 2-(2-methoxy-2-oxo-1-phenylethyl)-tetrahydro-1(2H)-pyridazinecarboxylate|tert-butyl 2-(2-methoxy-2...

General Information

Structure

Molecular Formula

C₁₈H₂₆N₂O₄

Molecular Mass

334.41004

Exact Mass

334.18925732

Charge

InChI

InChI=1S/C18H26N2O4/c1-18(2,3)24-17(22)20-13-9-8-12-19(20)15(16(21)23-4)14-10-6-5-7-11-14/h5-7,10-11,15H,8-9,12-13H2,1-4H3

InChIKey

BMMOTHOWNLUDJH-UHFFFAOYSA-N

Canonic Smiles

COC(=O)C(N1CCCCN1C(=O)OC(C)(C)C)c1ccccc1

Isomeric Smiles

N1(N(C(=O)OC(C)(C)C)CCCC1)C(C(=O)OC)c1ccccc1

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

2.7020347

LogD (pH = 7.4)

2.702037

Log P

2.702037

Molar Refractivity

90.6378

Polarizability

35.797977

Polar Surface Area

59.08

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC name

tert-butyl 2-(2-methoxy-2-oxo-1-phenylethyl)-1,2-diazinane-1-carboxylate

Synonyms

tert-Butyl 2-(2-methoxy-2-oxo-1-phenylethyl)-tetrahydro-1(2H)-pyridazinecarboxylatetert-Butyl 2-(2-methoxy-2-oxo-1-phenylethyl)tetrahydro-2H-pyridazine-1-carboxylateMethyl phenyl(tetrahydro-2H-pyridazin-1-yl)acetate, N2-BOC protectedtert-butyl 2-(2-methoxy-2-oxo-1-phenylethyl)tetrahydro-1(2H)-pyridazinecarboxylate

IUPAC Traditional name

tert-butyl 2-(2-methoxy-2-oxo-1-phenylethyl)-1,2-diazinane-1-carboxylate

Names and Identifiers

Registration numbers

MDL Number

PubChem CID

PubChem SID

CAS Number