CAS 690632-05-4|tert-butyl 6-bromo-4-oxo-3,4-dihydro-1'H-spiro[1,3-benzoxazine-2,4'-piperidine]-1'-carboxylate|tert-butyl 6-bromo-4-oxo-3,4-dihydrospiro[1,3-benzoxazine-2,4'-piperidine]-1'-carboxyla...

General Information

Structure

Molecular Formula

C₁₇H₂₁BrN₂O₄

Molecular Mass

397.26364

Exact Mass

396.06846916

Charge

InChI

InChI=1S/C17H21BrN2O4/c1-16(2,3)24-15(22)20-8-6-17(7-9-20)19-14(21)12-10-11(18)4-5-13(12)23-17/h4-5,10H,6-9H2,1-3H3,(H,19,21)

InChIKey

FKBBJWUNJKLMBK-UHFFFAOYSA-N

Canonic Smiles

Brc1ccc2c(c1)C(=O)NC1(O2)CCN(CC1)C(=O)OC(C)(C)C

Isomeric Smiles

N1(CCC2(CC1)Oc1ccc(cc1C(=O)N2)Br)C(=O)OC(C)(C)C

Calculated Properties

JChem

Acid pKa

13.398528

H Acceptors

H Donor

LogD (pH = 5.5)

3.3351746

LogD (pH = 7.4)

3.335174

Log P

3.3351746

Molar Refractivity

91.6494

Polarizability

35.614902

Polar Surface Area

67.87

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

tert-butyl 6-bromo-4-oxo-3,4-dihydro-1'H-spiro[1,3-benzoxazine-2,4'-piperidine]-1'-carboxylate6-Bromospiro[1,3-benzoxazine-2,4'-piperidine]-4(3H)-one, N-BOC protected 95%tert-Butyl 6-bromo-3,4-dihydro-4-oxo-1'H-spiro[1,3-benzoxazine-2,4'-piperidine]-1'-carboxylate

IUPAC name

tert-butyl 6-bromo-4-oxo-3,4-dihydrospiro[1,3-benzoxazine-2,4'-piperidine]-1'-carboxylate

IUPAC Traditional name

tert-butyl 6-bromo-4-oxo-3H-spiro[1,3-benzoxazine-2,4'-piperidine]-1'-carboxylate

Names and Identifiers

Registration numbers

MDL Number

MFCD05865135

CAS Number

690632-05-4

PubChem SID

162040881