CAS 134575-06-7|Ethyl (1S,5R,6R)-3-benzyl-2,4-dioxo-3-azabicyclo-[3.1.0]hexane-6-carboxylate|ethyl (1R,5S,6R)-3-benzyl-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate|ethyl (1R,5S,6R)-3-benzyl-2,4...

General Information

Structure

Molecular Formula

C₁₅H₁₅NO₄

Molecular Mass

273.2839

Exact Mass

273.10010797

Charge

InChI

InChI=1S/C15H15NO4/c1-2-20-15(19)12-10-11(12)14(18)16(13(10)17)8-9-6-4-3-5-7-9/h3-7,10-12H,2,8H2,1H3/t10-,11+,12+

InChIKey

SFFQYGDIFWFUAF-GDNZZTSVSA-N

Canonic Smiles

CCOC(=O)[C@@H]1[C@@H]2[C@H]1C(=O)N(C2=O)Cc1ccccc1

Isomeric Smiles

N1(C(=O)[C@@H]2[C@H](C1=O)[C@H]2C(=O)OCC)Cc1ccccc1

Calculated Properties

JChem

Acid pKa

16.4046

H Acceptors

H Donor

LogD (pH = 5.5)

0.85780215

LogD (pH = 7.4)

0.85780215

Log P

0.85780215

Molar Refractivity

70.2941

Polarizability

27.529633

Polar Surface Area

63.68

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC Traditional name

ethyl (1R,5S,6R)-3-benzyl-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate ethyl (1S,5R,6S)-3-benzyl-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate

IUPAC name

ethyl (1R,5S,6R)-3-benzyl-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate ethyl (1S,5R,6S)-3-benzyl-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate

Synonyms

Ethyl (1S,5R,6R)-3-benzyl-2,4-dioxo-3-azabicyclo-[3.1.0]hexane-6-carboxylateethyl (1 alpha,5 alpha,6 alpha)-3-benzyl-3-azabicyclo[3.1.0]hexane-2,4-dione-6-carboxylate

Names and Identifiers

Registration numbers

PubChem SID

162056108

PubChem CID

11033026

MDL Number

MFCD16140349MFCD16170316

CAS Number

134575-06-7

Registration numbers

Properties