Ethyl 5-(ethoxycarbonyl)-2,4-dimethyl-1H-pyrrole-3-propanoate

C₁₄H₂₁NO₄CAS 54278-10-3267.32 g/mol

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Properties

Molecular formula: C₁₄H₂₁NO₄
Molar mass: 267.32 g/mol
Exact mass: 267.1471 Da
Melting point: 73 °C
Boiling point: 165–170 °C (at 0.02 Torr)
logP: 2.30Crippen estimate
Polar surface area: 68.4 Å²
H-bond donors / acceptors: 1 / 4
Rotatable bonds: 6

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 39 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

54278-10-3

SMILES

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

InChIKey

ZYNJVGCLOFPWFZ-UHFFFAOYSA-N

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

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Names and synonyms

5 names

1H-Pyrrole-3-propanoic acid, 5-(ethoxycarbonyl)-2,4-dimethyl-, ethyl ester
Pyrrole-3-propionic acid, 5-carboxy-2,4-dimethyl-, diethyl ester
2-Ethoxycarbonyl-4-(2-ethoxycarbonylethyl)-3,5-dimethylpyrrole
NSC 157290
Ethyl 2,4-dimethyl-5-(ethoxycarbonyl)-3-pyrrolepropionate

Work with Ethyl 5-(ethoxycarbonyl)-2,4-dimethyl-1H-pyrrole-3-propanoate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

2,4-Dimethyl-3,5-dicarbethoxypyrrole2436-79-562 % similar Ethyl-4-acetyl-3,5-dimethylpyrrole-2-carboxylate2386-26-755 % similar Ethyl 2-formyl-3,5-dimethylpyrrole-4-carboxylate2199-59-949 % similar 4-(Ethoxycarbonyl)-3,5-dimethyl-1H-pyrrole-2-carboxylic acid5442-91-149 % similar Ethyl 3-phenylpropanoate2021-28-541 % similar Diethyl succinate123-25-141 % similar Ethyl 3,5-dimethyl-1H-pyrrole-2-carboxylate2199-44-241 % similar Ethyl 2,4-dimethyl-1H-pyrrole-3-carboxylate2199-51-141 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

3,5-Diethyl 1,4-dihydro-2,4,6-trimethyl-3,5-pyridinedicarboxylate632-93-9 2-(1,1-Dimethylethyl) 4-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate86770-31-2 Diethofencarb87130-20-9

Elsewhere

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