| CAS Number | 1019158-02-1 |
| Catalog Number | AG00ILCY(AGN-PC-0WG3IP) |
| Chemical Name | 2-(4-Methoxyphenyl)-1-{[5-(2-Nitrophenyl)Furan-2-Yl]Methyl}Pyrrolidine |
| IUPAC Name | 2-(4-methoxyphenyl)-1-[[5-(2-nitrophenyl)furan-2-yl]methyl]pyrrolidine |
| InChI | InChI=1S/C22H22N2O4/c1-27-17-10-8-16(9-11-17)20-7-4-14-23(20)15-18-12-13-22(28-18)19-5-2-3-6-21(19)24(25)26/h2-3,5-6,8-13,20H,4,7,14-15H2,1H3 |
| InChI Key | RBVNERPDMZVXIP-UHFFFAOYSA-N |
| MDL Number | MFCD14826567 |
| Molecular Formula | C22H22N2O4 |
| Molecular Weight | 378.4211 |
| SMILES | COc1ccc(C2CCCN2Cc2ccc(-c3ccccc3[N+](=O)[O-])o2)cc1 |
| Synonyms | 1019158-02-1,
2-(4-METHOXYPHENYL)-1-{[5-(2-NITROPHENYL)FURAN-2-YL]METHYL}PYRROLIDINE,
iST2-1,
SCHEMBL18862291,
MCULE-4127868089,
AS-54339,
CS-0052271,
2-(4-methoxyphenyl)-1-{[5-(2-nitrophenyl)-2-furyl]methyl}pyrrolidine,
2-(4-methoxyphenyl)-1-{[5-(2-nitrophenyl)furan-2-yl]methylpyrrolidine,
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| Complexity | 517 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 378.158g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 28 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 378.428g/mol |
| Monoisotopic Mass | 378.158g/mol |
| Rotatable Bond Count | 5 |
| Topological Polar Surface Area | 71.4A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 4.3 |
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Certificate of Analysis
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