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Molecule
1-(1,1-Dimethylethyl) (2S,4S)-4-Fluoro-1,2-Pyrrolidinedicarboxylate
CAS: 203866-13-1 · C10H16FNO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 203866-13-1
- Molecular Formula
- C10H16FNO4
- Molecular Mass
- 233.24 g/mol
Identifiers
CAS Registry Number
203866-13-1
SMILES
CC(C)(C)OC(=O)N1C[C@@H](F)C[C@H]1C(=O)O
InChI Key
YGWZXQOYEBWUTH-BQBZGAKWSA-N
InChI
InChI=1S/C10H16FNO4/c1-10(2,3)16-9(15)12-5-6(11)4-7(12)8(13)14/h6-7H,4-5H2,1-3H3,(H,13,14)/t6-,7-/m0/s1
Names and Synonyms
- 1-(1,1-Dimethylethyl) (2S,4S)-4-Fluoro-1,2-Pyrrolidinedicarboxylate Synonym
- 1,2-Pyrrolidinedicarboxylic acid, 4-fluoro-, 1-(1,1-dimethylethyl) ester, (2S,4S)- Synonym
- 1,2-Pyrrolidinedicarboxylic acid, 4-fluoro-, 1-(1,1-dimethylethyl) ester, (2S-cis)- Synonym
- 1-(1,1-Dimethylethyl) (2S,4S)-4-fluoro-1,2-pyrrolidinedicarboxylate Synonym
- (2S,4S)-1-(tert-Butoxycarbonyl)-4-fluoropyrrolidine-2-carboxylic acid Synonym
- (2S,4S)-1-(tert-Butoxycarbonyl)-4-fluoro-2-pyrrolidinecarboxylic acid Synonym
- N-tert-BOC-cis-4-fluoro-L-proline Synonym
- (4S)-1-tert-Butoxycarbonyl-4-fluoro-L-proline Synonym
- (2S,4S)-1-(tert-Butoxycarbonyl)-4-fluoropyrrolidine-2-carboxylic acid Synonym
- (2S,4S)-1-(tert-Butoxycarbonyl)-4-fluoropyrrolidine-2-carboxylicaci Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 233.24 g/mol | CAS Common Chemistry |
| 233.23899999999998 g/mol | RDKit | |
| 233.239 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)N1CC(F)CC1C(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C10H16FNO4/c1-10(2,3)16-9(15)12-5-6(11)4-7(12)8(13)14/h6-7H,4-5H2,1-3H3,(H,13,14)/t6-,7-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=YGWZXQOYEBWUTH-BQBZGAKWSA-N | CAS Common Chemistry |
| Melting Point | 160-162 °C | CAS Common Chemistry |
| Name | 1-(1,1-Dimethylethyl) (2S,4S)-4-fluoro-1,2-pyrrolidinedicarboxylate | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 66.84 Ų | RDKit |
| 66.61 Ų | chempirical lib | |
| LogP | 1.4185 | RDKit |
| Molar Refractivity | 53.876800000000024 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 233.106336212 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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0 ppm
| 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 = 233.24 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H16FNO4.
