1-tert-butyl 3-methyl (3R,4S)-4-[1-(2,2-dimethylpropanoyl)-1H,2H,3H-pyrido[2,3-b][1,4]oxazin-6-yl]pyrrolidine-1,3-dicarboxylate|1-tert-butyl 3-methyl (3R,4S)-4-[1-(2,2-dimethylpropanoyl)-2H,3H-pyrid...

General Information

Structure

Molecular Formula

C₂₃H₃₃N₃O₆

Molecular Mass

447.52462

Exact Mass

447.23693579

Charge

InChI

InChI=1S/C23H33N3O6/c1-22(2,3)20(28)26-10-11-31-18-17(26)9-8-16(24-18)14-12-25(13-15(14)19(27)30-7)21(29)32-23(4,5)6/h8-9,14-15H,10-13H2,1-7H3/t14-,15+/m1/s1

InChIKey

KEFLLIICCJUNDI-CABCVRRESA-N

Canonic Smiles

COC(=O)[C@H]1CN(C[C@H]1c1ccc2c(n1)OCCN2C(=O)C(C)(C)C)C(=O)OC(C)(C)C

Isomeric Smiles

c1(ccc2c(n1)OCCN2C(=O)C(C)(C)C)[C@H]1[C@H](CN(C1)C(=O)OC(C)(C)C)C(=O)OC

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

2.6761234

LogD (pH = 7.4)

2.676173

Log P

2.6761734

Molar Refractivity

116.5083

Polarizability

45.73934

Polar Surface Area

98.27

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

(3R,4S)-1-tert-Butyl 3-methyl 4-(1-pivaloyl-2,3-di hydro-1H-pyrido[2,3-b][1,4]oxazin-6-yl)pyrrolidine(trans-r)-1-tert-butyl 3-methyl 4-(1-pivaloyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-6-yl)pyrrolidine-1,3-dicarboxylate

IUPAC name

1-tert-butyl 3-methyl (3R,4S)-4-[1-(2,2-dimethylpropanoyl)-1H,2H,3H-pyrido[2,3-b][1,4]oxazin-6-yl]pyrrolidine-1,3-dicarboxylate

IUPAC Traditional name

1-tert-butyl 3-methyl (3R,4S)-4-[1-(2,2-dimethylpropanoyl)-2H,3H-pyrido[2,3-b][1,4]oxazin-6-yl]pyrrolidine-1,3-dicarboxylate

Names and Identifiers

Registration numbers

PubChem SID

162056461

PubChem CID

49761655

MDL Number

MFCD16628272