CAS 1221791-90-7|methyl 2-{3-[(tert-butoxycarbonyl)amino]piperidin-1-yl}-5-nitrobenzoate|methyl 2-(3-{[(tert-butoxy)carbonyl]amino}piperidin-1-yl)-5-nitrobenzoate|Methyl 2-{3-[(tert-butoxycarbonyl)a...

General Information

Structure

Molecular Formula

C₁₈H₂₅N₃O₆

Molecular Mass

379.4076

Exact Mass

379.17433554

Charge

InChI

InChI=1S/C18H25N3O6/c1-18(2,3)27-17(23)19-12-6-5-9-20(11-12)15-8-7-13(21(24)25)10-14(15)16(22)26-4/h7-8,10,12H,5-6,9,11H2,1-4H3,(H,19,23)

InChIKey

CQZGZCAGOSAFCA-UHFFFAOYSA-N

Canonic Smiles

COC(=O)c1cc(ccc1N1CCCC(C1)NC(=O)OC(C)(C)C)[N+](=O)[O-]

Isomeric Smiles

c1(c(N2CC(NC(=O)OC(C)(C)C)CCC2)ccc([N+](=O)[O-])c1)C(=O)OC

Calculated Properties

JChem

Acid pKa

13.795657

H Acceptors

H Donor

LogD (pH = 5.5)

3.1854289

LogD (pH = 7.4)

3.1854289

Log P

3.1854289

Molar Refractivity

99.8706

Polarizability

37.445908

Polar Surface Area

113.69

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC Traditional name

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

Synonyms

Methyl 2-{3-[(tert-butoxycarbonyl)amino]-piperidino}-5-nitrobenzenecarboxylatemethyl 2-{3-[(tert-butoxycarbonyl)amino]piperidino}-5-nitrobenzenecarboxylateMethyl 2-{3-[(tert-butoxycarbonyl)amino]piperidin-1-yl}-5-nitrobenzoate 95+%3-Amino-1-[2-(methoxycarbonyl)-4-nitrophenyl]piperidine, 3-BOC protected

IUPAC name

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

Names and Identifiers

Registration numbers

CAS Number

MDL Number

PubChem CID

PubChem SID