(2S,4R)-4-(tert-butoxy)-1-[(tert-butoxy)carbonyl]pyrrolidine-2-carboxylic acid - ≥97% , CAS No.148983-07-7

CAS: 148983-07-7 Cat. No.: P629411 Molecular Weight: 287.36 PubChem CID: 54216237

GRADE & PURITY ≥97%

Synonyms

(2S,4R)-4-(tert-Butoxy)-1-(tert-butoxycarbonyl)pyrrolidine-2-carboxylic acid | (2S,4R)-4-[(2-methylpropan-2-yl)oxy]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid | P19472 | 1-(1,1-Dimethylethyl) (2S,4R)-4-(1,1-dimethylethoxy)-1,2-pyrro

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

(2S, 4R)-4-(tert-Butoxy)-1-(tert-butoxycarbonyl)pyrrolidine-2-carboxylic acid | (2S, 4R)-4-[(2-methylpropan-2-yl)oxy]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid | P19472 | 1-(1, 1-Dimethylethyl) (2S, 4R)-4-(1, 1-dimethylethoxy)-1, 2-pyrro

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC(C)(C)OC1CC(N(C1)C(=O)OC(C)(C)C)C(=O)O
• IUPAC Name: (2S,4R)-4-[(2-methylpropan-2-yl)oxy]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
• InChIKey: PZJOYNVIOOXHHM-ZJUUUORDSA-N
• INCHI: 1S/C14H25NO5/c1-13(2,3)19-9-7-10(11(16)17)15(8-9)12(18)20-14(4,5)6/h9-10H,7-8H2,1-6H3,(H,16,17)/t9-,10+/m1/s1
• Isomeric SMILES: CC(C)(C)O[C@@H]1C[C@H](N(C1)C(=O)OC(C)(C)C)C(=O)O
• Alternate CAS: 148983-07-7
• PubChem CID: 54216237
• Molecular Weight: 287.36

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 Proline and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: Proline and derivatives
• Alternative Parents: Pyrrolidine carboxylic acids Heterocyclic fatty acids Branched fatty acids Carbamate esters Organic carbonic acids and derivatives Monocarboxylic acids and derivatives Dialkyl ethers Carboxylic acids Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Proline or derivatives - Pyrrolidine carboxylic acid or derivatives - Pyrrolidine carboxylic acid - Heterocyclic fatty acid - Branched fatty acid - Fatty acyl - Fatty acid - Carbamic acid ester - Pyrrolidine - Carbonic acid derivative - Azacycle - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Ether - Dialkyl ether - Carboxylic acid - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as proline and derivatives. These are compounds containing proline or a derivative thereof resulting from reaction of proline at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 287.350 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 287.173 Da
• Monoisotopic Mass: 287.173 Da
• Topological Polar Surface Area: 76.100 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 380.000
• 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