CAS 518047-98-8|benzyl N-{1-[(Z)-N'-hydroxycarbamimidoyl]-1-methylethyl}carbamate|Benzyl [2-Amino-2-(hydroxyimino)-1,1-dimethylethyl]carbamate|N-[2-(Hydroxyamino)-2-imino-1,1-dimethylethyl]-carbamic...

General Information

Structure

Molecular Formula

C₁₂H₁₇N₃O₃

Molecular Mass

251.28168

Exact Mass

251.12699142

Charge

InChI

InChI=1S/C12H17N3O3/c1-12(2,10(13)15-17)14-11(16)18-8-9-6-4-3-5-7-9/h3-7,17H,8H2,1-2H3,(H2,13,15)(H,14,16)

InChIKey

WWSJZCLRWHEHPA-UHFFFAOYSA-N

Canonic Smiles

O/N=C(/C(NC(=O)OCc1ccccc1)(C)C)\N

Isomeric Smiles

C(=N\O)(/C(NC(=O)OCc1ccccc1)(C)C)\N

Calculated Properties

JChem

Acid pKa

10.114099

H Acceptors

H Donor

LogD (pH = 5.5)

1.2469248

LogD (pH = 7.4)

1.2750239

Log P

1.2763692

Molar Refractivity

66.6566

Polarizability

25.85845

Polar Surface Area

96.94

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC Traditional name

benzyl N-{1-[(Z)-N'-hydroxycarbamimidoyl]-1-methylethyl}carbamate

Synonyms

Benzyl [2-Amino-2-(hydroxyimino)-1,1-dimethylethyl]carbamateN-[2-(Hydroxyamino)-2-imino-1,1-dimethylethyl]-carbamic Acid Benzyl EsterN-[2-(Hydroxyamino)-2-imino-1,1-dimethylethyl]-carbamic Acid Phenylmethyl EsterBenzyl N-[1-(N'-hydroxycarbamimidoyl)-1-methylethyl]carbamate

IUPAC name

benzyl N-{1-[(Z)-N'-hydroxycarbamimidoyl]-1-methylethyl}carbamate

Names and Identifiers

Registration numbers

PubChem SID

PubChem CID

CAS Number

MDL Number