chempirical

Ethyl 3-((((4-chlorophenyl)methyl)((5-nitro-2-thienyl)methyl)amino)methyl)-1-pyrrolidinecarboxylate

C20H24ClN3O4SCAS 1379686-30-2437.94 g/mol

Open in Covalent MOL file
OONNClN+OO−S
Aryl halideCarbamateNitroTertiary amine

Properties

Molecular formula
C20H24ClN3O4S
Molar mass
437.94 g/mol
Exact mass
437.1176 Da
logP
4.79Crippen estimate
Polar surface area
75.9 Ų
H-bond donors / acceptors
0 / 6
Rotatable bonds
8

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
1379686-30-2
SMILES
CCOC(=O)N1CCC(CN(Cc2ccc(Cl)cc2)Cc2ccc([N+](=O)[O-])s2)C1
InChIKey
MMJJNHOIVCGAAP-UHFFFAOYSA-N
InChI
InChI=1S/C20H24ClN3O4S/c1-2-28-20(25)23-10-9-16(13-23)12-22(11-15-3-5-17(21)6-4-15)14-18-7-8-19(29-18)24(26)27/h3-8,16H,2,9-14H2,1H3

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Names and synonyms

3 names
  • Ethyl 3-[[[(4-chlorophenyl)methyl][(5-nitro-2-thienyl)methyl]amino]methyl]-1-pyrrolidinecarboxylate
  • 1-Pyrrolidinecarboxylic acid, 3-[[[(4-chlorophenyl)methyl][(5-nitro-2-thienyl)methyl]amino]methyl]-, ethyl ester
  • SR 9009

Work with Ethyl 3-((((4-chlorophenyl)methyl)((5-nitro-2-thienyl)methyl)amino)methyl)-1-pyrrolidinecarboxylate

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

3-((((4-Chlorophenyl)methyl)((5-nitro-2-thienyl)methyl)amino)methyl)-N-pentyl-1-pyrrolidinecarboxamide1379686-29-965 % similar p-Chlorophenylacetic acid ethyl ester14062-24-934 % similar Ethyl p-nitrophenylacetate5445-26-133 % similar Loratadine79794-75-532 % similar (S)-1-Cbz-3-hydroxymethylpyrrolidine124391-76-032 % similar Ethyl 1-benzylpyrrolidine-3-carboxylate5747-92-232 % similar Ethyl 1-benzylpiperidine-3-carboxylate72551-53-231 % similar Ethyl 1-(phenylmethyl)-4-piperidinecarboxylate24228-40-831 % similar

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

Elsewhere

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