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Molecule
1-(1,1-Dimethylethyl) 2-Methyl (2S,4R)-4-[[(4-Methylphenyl)Sulfonyl]Oxy]-1,2-Pyrrolidinedicarboxylate
CAS: 88043-21-4 · C18H25NO7S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 88043-21-4
- Molecular Formula
- C18H25NO7S
- Molecular Mass
- 399.47 g/mol
Identifiers
CAS Registry Number
88043-21-4
SMILES
COC(=O)[C@@H]1C[C@@H](OS(=O)(=O)c2ccc(C)cc2)CN1C(=O)OC(C)(C)C
InChI Key
UKVKNGDXVREPDE-HIFRSBDPSA-N
InChI
InChI=1S/C18H25NO7S/c1-12-6-8-14(9-7-12)27(22,23)26-13-10-15(16(20)24-5)19(11-13)17(21)25-18(2,3)4/h6-9,13,15H,10-11H2,1-5H3/t13-,15+/m1/s1
Names and Synonyms
- 1-(1,1-Dimethylethyl) 2-Methyl (2S,4R)-4-[[(4-Methylphenyl)Sulfonyl]Oxy]-1,2-Pyrrolidinedicarboxylate Systematic Name
- 1,2-Pyrrolidinedicarboxylic acid, 4-[[(4-methylphenyl)sulfonyl]oxy]-, 1-(1,1-dimethylethyl) 2-methyl ester, (2S,4R)- Synonym
- 1,2-Pyrrolidinedicarboxylic acid, 4-[[(4-methylphenyl)sulfonyl]oxy]-, 1-(1,1-dimethylethyl) 2-methyl ester, (2S-trans)- Synonym
- 1-(1,1-Dimethylethyl) 2-methyl (2S,4R)-4-[[(4-methylphenyl)sulfonyl]oxy]-1,2-pyrrolidinedicarboxylate Synonym
- tert-Butyl methyl (2S,4R)-4-[[(4-methylphenyl)sulfonyl]oxy]pyrrolidine-1,2-dicarboxylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 399.47 g/mol | CAS Common Chemistry |
| 399.4650000000002 g/mol | RDKit | |
| 399.465 g/mol | RDKit | |
| 399.458 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OC(C)(C)C)N1CC(OS(=O)(=O)C2=CC=C(C=C2)C)CC1C(=O)OC | CAS Common Chemistry |
| InChI | InChI=1S/C18H25NO7S/c1-12-6-8-14(9-7-12)27(22,23)26-13-10-15(16(20)24-5)19(11-13)17(21)25-18(2,3)4/h6-9,13,15H,10-11H2,1-5H3/t13-,15+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=UKVKNGDXVREPDE-HIFRSBDPSA-N | CAS Common Chemistry |
| Melting Point | 76-78 °C @ Solvent: Diethyl ether, Ligroine | CAS Common Chemistry |
| Name | 1-(1,1-Dimethylethyl) 2-methyl (2S,4R)-4-[[(4-methylphenyl)sulfonyl]oxy]-1,2-pyrrolidinedicarboxylate | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 99.21 Ų | RDKit |
| LogP | 2.2513199999999998 | RDKit |
| 2.2513 | RDKit | |
| Molar Refractivity | 96.59880000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5556 | RDKit |
| 0.56 | chempirical lib | |
| Exact Mass | 399.13517314 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
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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 = 399.47 g/mol. Edit any field — others recompute live.
