tert-butyl 3-(benzylamino)-3-(2-methoxy-2-oxoethyl)azetidine-1-carboxylate - ≥97% , CAS No.1392803-61-0

CAS: 1392803-61-0 Cat. No.: T628847 Molecular Weight: 334.42 PubChem CID: 72208271

GRADE & PURITY ≥97%

Synonyms

AKOS025289862 | AS-34795 | PB39108 | SB21051 | 1392803-61-0 | tert-butyl3-(benzylamino)-3-(2-methoxy-2-oxoethyl)azetidine-1-carboxylate | tert-butyl 3-(benzylamino)-3-(2-methoxy-2-oxoethyl)azetidine-1-carboxylate | 1-Boc-3-(benzylamino)-3-(2-methoxy-2-oxo

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

AKOS025289862 | AS-34795 | PB39108 | SB21051 | 1392803-61-0 | tert-butyl3-(benzylamino)-3-(2-methoxy-2-oxoethyl)azetidine-1-carboxylate | tert-butyl 3-(benzylamino)-3-(2-methoxy-2-oxoethyl)azetidine-1-carboxylate | 1-Boc-3-(benzylamino)-3-(2-methoxy-2-oxo

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC(C)(C)OC(=O)N1CC(C1)(CC(=O)OC)NCC2=CC=CC=C2
• IUPAC Name: tert-butyl 3-(benzylamino)-3-(2-methoxy-2-oxoethyl)azetidine-1-carboxylate
• InChIKey: FJILMDOJTBDEFQ-UHFFFAOYSA-N
• INCHI: 1S/C18H26N2O4/c1-17(2,3)24-16(22)20-12-18(13-20,10-15(21)23-4)19-11-14-8-6-5-7-9-14/h5-9,19H,10-13H2,1-4H3
• Isomeric SMILES: CC(C)(C)OC(=O)N1CC(C1)(CC(=O)OC)NCC2=CC=CC=C2
• Alternate CAS: 1392803-61-0
• PubChem CID: 72208271
• Molecular Weight: 334.42

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 Beta amino acids 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
• Direct Parent: Beta amino acids and derivatives
• Alternative Parents: Phenylmethylamines Benzylamines Azetidinecarboxylic acids Aralkylamines Methyl esters Carbamate esters Monocarboxylic acids and derivatives Dialkylamines Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Beta amino acid or derivatives - Benzylamine - Phenylmethylamine - Azetidinecarboxylic acid - Aralkylamine - Monocyclic benzene moiety - Benzenoid - Methyl ester - Carbamic acid ester - Azetidine - Carboxylic acid ester - Azacycle - Organoheterocyclic compound - Secondary aliphatic amine - Monocarboxylic acid or derivatives - Secondary amine - Carbonyl group - Amine - Hydrocarbon derivative - Organic nitrogen compound - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Organic oxide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta carbon atom.
• 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: 334.400 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 8
• Exact Mass: 334.189 Da
• Monoisotopic Mass: 334.189 Da
• Topological Polar Surface Area: 67.900 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 446.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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