CAS 937601-51-9|1-{1-[(tert-butoxy)carbonyl]piperidin-4-yl}-5-oxopyrrolidine-3-carboxylic acid|1-[1-(tert-butoxycarbonyl)piperidin-4-yl]-5-oxopyrrolidine-3-carboxylic acid|1-[1-(tert-Butoxycarbonyl)...

General Information

Structure

Molecular Formula

C₁₅H₂₄N₂O₅

Molecular Mass

312.36146

Exact Mass

312.16852188

Charge

InChI

InChI=1S/C15H24N2O5/c1-15(2,3)22-14(21)16-6-4-11(5-7-16)17-9-10(13(19)20)8-12(17)18/h10-11H,4-9H2,1-3H3,(H,19,20)

InChIKey

KEMNWHGXIQXFNZ-UHFFFAOYSA-N

Canonic Smiles

OC(=O)C1CC(=O)N(C1)C1CCN(CC1)C(=O)OC(C)(C)C

Isomeric Smiles

N1(C(=O)CC(C1)C(=O)O)C1CCN(C(=O)OC(C)(C)C)CC1

Calculated Properties

JChem

Acid pKa

4.015425

H Acceptors

H Donor

LogD (pH = 5.5)

-1.5450164

LogD (pH = 7.4)

-3.2004905

Log P

-0.05033001

Molar Refractivity

78.392

Polarizability

30.644938

Polar Surface Area

87.15

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC name

1-{1-[(tert-butoxy)carbonyl]piperidin-4-yl}-5-oxopyrrolidine-3-carboxylic acid

IUPAC Traditional name

1-[1-(tert-butoxycarbonyl)piperidin-4-yl]-5-oxopyrrolidine-3-carboxylic acid 1-{1-[(tert-butoxy)carbonyl]piperidin-4-yl}-5-oxopyrrolidine-3-carboxylic acid

Synonyms

1-[1-(tert-Butoxycarbonyl)-4-piperidinyl]-5-oxo-3-pyrrolidinecarboxylic acid1-(tert-Butoxycarbonyl)-4-(4-carboxy-2-oxopyrrolidin-1-yl)piperidine1-[1-(tert-Butoxycarbonyl)piperidin-4-yl]-5-oxopyrrolidine-3-carboxylic acid1-[1-(tert-Butoxycarbonyl)piperidin-4-yl]-3-carboxy-5-oxopyrrolidine

Names and Identifiers

Registration numbers

MDL Number

CAS Number

PubChem SID

PubChem CID

Registration numbers

Properties