CAS 668484-45-5|CAS 365413-00-9|1-(tert-Butoxycarbonyl)-4-(4-carboxy-1,3-thiazol-2-yl)piperidine|2-{1-[(tert-butoxy)carbonyl]piperidin-4-yl}-1,3-thiazole-4-carboxylic acid|2-[1-(tert-butoxycarbonyl)...

General Information

Structure

Molecular Formula

C₁₄H₂₀N₂O₄S

Molecular Mass

312.3846

Exact Mass

312.11437813

Charge

InChI

InChI=1S/C14H20N2O4S/c1-14(2,3)20-13(19)16-6-4-9(5-7-16)11-15-10(8-21-11)12(17)18/h8-9H,4-7H2,1-3H3,(H,17,18)

InChIKey

KIRRXZPLONWSFO-UHFFFAOYSA-N

Canonic Smiles

O=C(N1CCC(CC1)c1scc(n1)C(=O)O)OC(C)(C)C

Isomeric Smiles

c1(nc(sc1)C1CCN(C(=O)OC(C)(C)C)CC1)C(=O)O

Calculated Properties

JChem

Acid pKa

3.1769993

H Acceptors

H Donor

LogD (pH = 5.5)

-0.11517411

LogD (pH = 7.4)

-1.264382

Log P

2.1853075

Molar Refractivity

78.018

Polarizability

30.1661

Polar Surface Area

79.73

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

2-[1-(tert-Butoxycarbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxylic acid2-[1-(tert-Butoxycarbonyl)piperidin-4-yl]-4-carboxy-1,3-thiazole1-(tert-Butoxycarbonyl)-4-(4-carboxy-1,3-thiazol-2-yl)piperidine2-[1-(tert-Butoxycarbonyl)-4-piperidinyl]-1,3-thiazole-4-carboxylic acid

IUPAC name

2-{1-[(tert-butoxy)carbonyl]piperidin-4-yl}-1,3-thiazole-4-carboxylic acid

IUPAC Traditional name

2-[1-(tert-butoxycarbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxylic acid

Names and Identifiers

Registration numbers

MDL Number

MFCD06658980

CAS Number

668484-45-5365413-00-9

PubChem SID

162049567