methyl 5-amino-2-(3-{[(tert-butoxy)carbonyl]amino}piperidin-1-yl)benzoate|Methyl 5-amino-2-(3-{[(tert-butoxy)carbonyl]-amino}piperidin-1-yl)benzoate|methyl 5-amino-2-{3-[(tert-butoxycarbonyl)amino]p...

General Information

Structure

Molecular Formula

C₁₈H₂₇N₃O₄

Molecular Mass

349.42468

Exact Mass

349.20015636

Charge

InChI

InChI=1S/C18H27N3O4/c1-18(2,3)25-17(23)20-13-6-5-9-21(11-13)15-8-7-12(19)10-14(15)16(22)24-4/h7-8,10,13H,5-6,9,11,19H2,1-4H3,(H,20,23)

InChIKey

XPSFIVSQIMNRMB-UHFFFAOYSA-N

Canonic Smiles

COC(=O)c1cc(N)ccc1N1CCCC(C1)NC(=O)OC(C)(C)C

Isomeric Smiles

c1(c(N2CC(NC(=O)OC(C)(C)C)CCC2)ccc(c1)N)C(=O)OC

Calculated Properties

JChem

Acid pKa

14.485095

H Acceptors

H Donor

LogD (pH = 5.5)

2.3818626

LogD (pH = 7.4)

2.4160647

Log P

2.4165187

Molar Refractivity

97.2463

Polarizability

36.645958

Polar Surface Area

93.89

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC name

methyl 5-amino-2-(3-{[(tert-butoxy)carbonyl]amino}piperidin-1-yl)benzoate

Synonyms

Methyl 5-amino-2-(3-{[(tert-butoxy)carbonyl]-amino}piperidin-1-yl)benzoateMethyl 5-amino-2-{3-[(tert-butoxycarbonyl)amino]piperidin-1-yl}benzoate 95+%3-Amino-1-[4-amino-2-(methoxycarbonyl)phenyl]piperidine, 3-BOC protected4-{3-[(tert-Butoxycarbonyl)amino]piperidin-1-yl}-3-(methoxycarbonyl)anilinemethyl 5-amino-2-(3-{[(tert-butoxy)carbonyl]amino}piperidin-1-yl)benzoate

IUPAC Traditional name

methyl 5-amino-2-{3-[(tert-butoxycarbonyl)amino]piperidin-1-yl}benzoate

Names and Identifiers

Registration numbers

PubChem CID

53396416

PubChem SID

162059493

MDL Number

MFCD18803532

Registration numbers

Properties