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Molecule
Ethyl 3-[[[(4-Chlorophenyl)Methyl][(5-Nitro-2-Thienyl)Methyl]Amino]Methyl]-1-Pyrrolidinecarboxylate
CAS: 1379686-30-2 · C20H24ClN3O4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1379686-30-2
- Molecular Formula
- C20H24ClN3O4S
- Molecular Mass
- 437.95 g/mol
Identifiers
CAS Registry Number
1379686-30-2
SMILES
CCOC(=O)N1CCC(CN(Cc2ccc(Cl)cc2)Cc2ccc([N+](=O)[O-])s2)C1
InChI Key
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
Names and Synonyms
- Ethyl 3-[[[(4-Chlorophenyl)Methyl][(5-Nitro-2-Thienyl)Methyl]Amino]Methyl]-1-Pyrrolidinecarboxylate Synonym
- 1-Pyrrolidinecarboxylic acid, 3-[[[(4-chlorophenyl)methyl][(5-nitro-2-thienyl)methyl]amino]methyl]-, ethyl ester Synonym
- Ethyl 3-[[[(4-chlorophenyl)methyl][(5-nitro-2-thienyl)methyl]amino]methyl]-1-pyrrolidinecarboxylate Synonym
- SR 9009 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 437.95 g/mol | CAS Common Chemistry |
| 437.9490000000002 g/mol | RDKit | |
| 437.949 g/mol | RDKit | |
| 437.939 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OCC)N1CCC(C1)CN(CC=2SC(=CC2)N(=O)=O)CC3=CC=C(Cl)C=C3 | CAS Common Chemistry |
| 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 | CAS Common Chemistry |
| InChI Key | InChIKey=MMJJNHOIVCGAAP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Ethyl 3-[[[(4-chlorophenyl)methyl][(5-nitro-2-thienyl)methyl]amino]methyl]-1-pyrrolidinecarboxylate | CAS Common Chemistry |
| Heavy Atom Count | 29 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 75.92 Ų | RDKit |
| LogP | 4.790300000000005 | RDKit |
| 4.7903 | RDKit | |
| Molar Refractivity | 113.24140000000007 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.45 | RDKit |
| Exact Mass | 437.117604928 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 437.95 g/mol. Edit any field — others recompute live.
