1-(tert-butoxycarbonyl)-4-(4-phenyl-1H-1,2,3-triazol-1-yl)pyrrolidine-2-carboxylic acid
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Basic information
- CAS
1258652-60-6- Standard SMILES
CC(C)(C)OC(=O)N1CC(n2cc(-c3ccccc3)nn2)CC1C(=O)O- InChIKey
ADNVHPPFKNQHHE-UHFFFAOYSA-N- Molecular formula
- C18H22N4O4
- Average molar mass
- 358.4 g/mol
- Monoisotopic mass
- 358.1641052
Names & identifiers
- Preferred name
- 1-(tert-butoxycarbonyl)-4-(4-phenyl-1H-1,2,3-triazol-1-yl)pyrrolidine-2-carboxylic acid
- IUPAC
- 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(4-phenyltriazol-1-yl)pyrrolidine-2-carboxylic acid
- English name
- 1-(tert-Butoxycarbonyl)-4-(4-phenyl-1H-1,2,3-triazol-1-yl)pyrrolidine-2-carboxylic acid
- Molecular formula
- C18H22N4O4
- Molecular weight
- 358.39
Names & synonyms
1-(tert-butoxycarbonyl)-4-(4-phenyl-1H-1,2,3-triazol-1-yl)pyrrolidine-2-carboxylic acid1258652-60-6DTXSID001115040MFCD18157720BP-11950CS-03382131-(tert-Butoxycarbonyl)-4-(4-phenyl-1H-1,2,3-triazol-1-yl)proline1-(tert-butoxycarbonyl)-4-(4-phenyl-1H-1,2,3-triazol-1-yl)pyrrolidine-2-carboxylicacid1-{[(2-Methyl-2-propanyl)oxy]carbonyl}-4-(4-phenyl-1H-1,2,3-triazol-1-yl)proline1,2-Pyrrolidinedicarboxylic acid, 4-(4-phenyl-1H-1,2,3-triazol-1-yl)-, 1-(1,1-dimethylethyl) ester
Database identifiers
- CAS
1258652-60-6- PubChem CID
- 53486089
- DTXSID
DTXSID001115040
Properties
Computed structural propertiesFilling in
- XLogP
- 2
- Topological polar surface area
- 97.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 5
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 530
Physicochemical properties
- Boiling point
- 575.3 · 575.3±60.0 °C(Predicted)
- Density
- 1.33 · 1.33±0.1 g/cm3(Predicted)
- pka
- 3.69 · 3.69±0.40(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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