CAS 86770-31-2|3,5-Dimethylpyrrole-2,4-dicarboxylic acid 2-tert-butyl ester 4-ethyl ester|2-tert-butyl 4-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate|2-tert-butyl 4-ethyl 3,5-dimethyl-1H-pyrrole-...

General Information

Structure

Molecular Formula

C₁₄H₂₁NO₄

Molecular Mass

267.32084

Exact Mass

267.14705816

Charge

InChI

InChI=1S/C14H21NO4/c1-7-18-12(16)10-8(2)11(15-9(10)3)13(17)19-14(4,5)6/h15H,7H2,1-6H3

InChIKey

CJXJFSNESZDOGK-UHFFFAOYSA-N

Canonic Smiles

CCOC(=O)c1c(C)[nH]c(c1C)C(=O)OC(C)(C)C

Isomeric Smiles

[nH]1c(c(c(c1C)C(=O)OCC)C)C(=O)OC(C)(C)C

Calculated Properties

JChem

Acid pKa

10.051387

H Acceptors

H Donor

LogD (pH = 5.5)

3.1038246

LogD (pH = 7.4)

3.1029859

Log P

3.1038353

Molar Refractivity

73.49

Polarizability

27.81449

Polar Surface Area

68.39

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

3,5-Dimethylpyrrole-2,4-dicarboxylic acid 2-tert-butyl ester 4-ethyl ester2-tert-Butyl 4-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate2-tert-Butyl 4-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate 98%3,5-DIMETHYL-1H-PYRROLE-2,4-DICARBOXYLIC ACID 2-TERT-BUTYL ESTER 4-ETHYL ESTER

IUPAC Traditional name

2-tert-butyl 4-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate

IUPAC name

2-tert-butyl 4-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate

Names and Identifiers

Registration numbers

MDL Number

MFCD02179394

CAS Number

86770-31-2

PubChem SID

162035935