CAS 54278-10-3|ethyl 4-(3-ethoxy-3-oxopropyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate|ethyl 4-(3-ethoxy-3-oxopropyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate|Ethyl 4-(3-ethoxy-3-oxopropyl)-3,5-dimethyl-1...

General Information

Structure

Molecular Formula

C₁₄H₂₁NO₄

Molecular Mass

267.32084

Exact Mass

267.14705816

Charge

InChI

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

InChIKey

ZYNJVGCLOFPWFZ-UHFFFAOYSA-N

Canonic Smiles

CCOC(=O)CCc1c(C)[nH]c(c1C)C(=O)OCC

Isomeric Smiles

c1(c(C)c(c([nH]1)C)CCC(=O)OCC)C(=O)OCC

Calculated Properties

JChem

Acid pKa

13.795816

H Acceptors

H Donor

LogD (pH = 5.5)

2.6314178

LogD (pH = 7.4)

2.6314175

Log P

2.6314178

Molar Refractivity

73.0854

Polarizability

27.832367

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

Ethyl 4-(3-ethoxy-3-oxopropyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate2,4-二甲基-5-(乙氧羰基)-3-吡咯丙酸乙酯Ethyl 2,4-dimethyl-5-(ethoxycarbonyl)-3-pyrrolepropionateEthyl 3-[2,4-dimethyl-5-(ethoxycarbonyl)-1H-pyrrol-3-yl]propanoateEthyl 3,5-dimethyl-4-(3-ethoxy-3-oxopropyl)-1H-pyrrole-2-carboxylate

IUPAC Traditional name

ethyl 4-(3-ethoxy-3-oxopropyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate

IUPAC name

ethyl 4-(3-ethoxy-3-oxopropyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate

Names and Identifiers

Registration numbers

MDL Number

MFCD00010644

CAS Number

54278-10-3

PubChem SID

24857371162059747