| Canonical Smiles | CC(=O)SC1CC(N(C1)C(=O)OCC2=CC=C(C=C2)[N+](=O)[O-])CN(C(=O)OC(C)(C)C)S(=O)(=O)N |
|---|---|
| IUPAC Name | (4-nitrophenyl)methyl (2S,4S)-4-acetylsulfanyl-2-[[(2-methylpropan-2-yl)oxycarbonyl-sulfamoylamino]methyl]pyrrolidine-1-carboxylate |
| InChIKey | JECWBBGYVBPHIH-IRXDYDNUSA-N |
| INCHI | 1S/C20H28N4O9S2/c1-13(25)34-17-9-16(10-23(35(21,30)31)19(27)33-20(2,3)4)22(11-17)18(26)32-12-14-5-7-15(8-6-14)24(28)29/h5-8,16-17H,9-12H2,1-4H3,(H2,21,30,31)/t16-,17-/m0/s1 |
| Isomeric SMILES | CC(=O)S[C@H]1C[C@H](N(C1)C(=O)OCC2=CC=C(C=C2)[N+](=O)[O-])CN(C(=O)OC(C)(C)C)S(=O)(=O)N |
| Molecular Weight | 532.59 |
| Reaxy-Rn | 23551196 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=23551196&ln= |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Benzyloxycarbonyls |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Benzyloxycarbonyls |
| Alternative Parents | Nitrobenzenes Pyrrolidine carboxylic acids Nitroaromatic compounds Carbamate esters Organic sulfuric acids and derivatives Thioesters Tertiary amines Carbothioic S-esters Azacyclic compounds Sulfenyl compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Hydrocarbon derivatives Organic zwitterions Organic salts Organic oxides Carbonyl compounds |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Benzyloxycarbonyl - Nitrobenzene - Nitroaromatic compound - Pyrrolidine carboxylic acid - Pyrrolidine carboxylic acid or derivatives - Organic sulfuric acid or derivatives - Pyrrolidine - Carbamic acid ester - Amino acid or derivatives - C-nitro compound - Organic nitro compound - Carbothioic s-ester - Tertiary amine - Thiocarboxylic acid ester - Carboxylic acid derivative - Organic oxoazanium - Azacycle - Organoheterocyclic compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Thiocarboxylic acid or derivatives - Allyl-type 1,3-dipolar organic compound - Sulfenyl compound - Organooxygen compound - Organonitrogen compound - Organosulfur compound - Organic oxygen compound - Organic salt - Carbonyl group - Amine - Organic oxide - Hydrocarbon derivative - Organic zwitterion - Organic nitrogen compound - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as benzyloxycarbonyls. These are organic compounds containing a carbonyl group substituted with a benzyloxyl group. |
| External Descriptors | Not available |
| Molecular Weight | 532.600 g/mol |
|---|---|
| XLogP3 | 1.900 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 11 |
| Rotatable Bond Count | 10 |
| Exact Mass | 532.13 Da |
| Monoisotopic Mass | 532.13 Da |
| Topological Polar Surface Area | 216.000 Ų |
| Heavy Atom Count | 35 |
| Formal Charge | 0 |
| Complexity | 903.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 2 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
