tert-butyl 4-[(4-fluoro-5-methyl-2-nitrophenyl)amino]piperidine-1-carboxylate|tert-butyl 4-[(4-fluoro-5-methyl-2-nitrophenyl)amino]piperidine-1-carboxylate|tert-Butyl 4-[(4-fluoro-5-methyl-2-nitroph...

General Information

Structure

Molecular Formula

C₁₇H₂₄FN₃O₄

Molecular Mass

353.3885632

Exact Mass

353.17508448

Charge

InChI

InChI=1S/C17H24FN3O4/c1-11-9-14(15(21(23)24)10-13(11)18)19-12-5-7-20(8-6-12)16(22)25-17(2,3)4/h9-10,12,19H,5-8H2,1-4H3

InChIKey

AYCCCHHJWYDDMN-UHFFFAOYSA-N

Canonic Smiles

O=C(N1CCC(CC1)Nc1cc(C)c(cc1[N+](=O)[O-])F)OC(C)(C)C

Isomeric Smiles

c1([N+](=O)[O-])c(NC2CCN(C(=O)OC(C)(C)C)CC2)cc(c(c1)F)C

Calculated Properties

JChem

Acid pKa

13.155948

H Acceptors

H Donor

LogD (pH = 5.5)

3.6190827

LogD (pH = 7.4)

3.6190827

Log P

3.6190827

Molar Refractivity

93.9856

Polarizability

34.45964

Polar Surface Area

87.39

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC name

tert-butyl 4-[(4-fluoro-5-methyl-2-nitrophenyl)amino]piperidine-1-carboxylate

Synonyms

tert-Butyl 4-[(4-fluoro-5-methyl-2-nitrophenyl)-amino]piperidine-1-carboxylate4-[(4-Fluoro-5-methyl-2-nitrophenyl)amino]piperidine, N1-BOC protected 95+%tert-Butyl 4-[(4-fluoro-5-methyl-2-nitrophenyl)amino]piperidine-1-carboxylatetert-butyl 4-[(4-fluoro-5-methyl-2-nitrophenyl)amino]piperidine-1-carboxylate

IUPAC Traditional name

tert-butyl 4-[(4-fluoro-5-methyl-2-nitrophenyl)amino]piperidine-1-carboxylate

Names and Identifiers

Registration numbers

MDL Number

MFCD17167312

PubChem CID

51072029

PubChem SID

162058229

Registration numbers

Properties