tert-butyl 3-[(3,4-dichlorophenyl)methyl]-3-formylpiperidine-1-carboxylate|tert-butyl 3-[(3,4-dichlorophenyl)methyl]-3-formylpiperidine-1-carboxylate|tert-Butyl 3-(3,4-dichlorobenzyl)-3-formyl-tetra...

General Information

Structure

Molecular Formula

C₁₈H₂₃Cl₂NO₃

Molecular Mass

372.28612

Exact Mass

371.10549896

Charge

InChI

InChI=1S/C18H23Cl2NO3/c1-17(2,3)24-16(23)21-8-4-7-18(11-21,12-22)10-13-5-6-14(19)15(20)9-13/h5-6,9,12H,4,7-8,10-11H2,1-3H3

InChIKey

OJHGWKQVXMNSCQ-UHFFFAOYSA-N

Canonic Smiles

O=CC1(CCCN(C1)C(=O)OC(C)(C)C)Cc1ccc(c(c1)Cl)Cl

Isomeric Smiles

C(=O)(N1CC(Cc2cc(c(cc2)Cl)Cl)(C=O)CCC1)OC(C)(C)C

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

4.503193

LogD (pH = 7.4)

4.503193

Log P

4.503193

Molar Refractivity

95.7976

Polarizability

37.48389

Polar Surface Area

46.61

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC name

tert-butyl 3-[(3,4-dichlorophenyl)methyl]-3-formylpiperidine-1-carboxylate

IUPAC Traditional name

tert-butyl 3-[(3,4-dichlorophenyl)methyl]-3-formylpiperidine-1-carboxylate

Synonyms

tert-Butyl 3-(3,4-dichlorobenzyl)-3-formyl-tetrahydro-1(2H)-pyridinecarboxylatetert-Butyl 3-(3,4-dichlorobenzyl)-3-formyltetrahydro-1(2H)-pyridinecarboxylate3-(3,4-Dichlorobenzyl)-3-formylpiperidine, N-BOC protectedtert-butyl 3-(3,4-dichlorobenzyl)-3-formyltetrahydro-1(2H)-pyridinecarboxylate

Names and Identifiers

Registration numbers

PubChem CID

24213824

PubChem SID

162048103

MDL Number

MFCD09607941

Registration numbers

Properties

Product Information

Purity