Tert-butyl 2-[(3-aminobenzoyloxy)methyl]pyrrolidine-1-carboxylate - ≥95% , CAS No.1235440-57-9

CAS: 1235440-57-9 Cat. No.: T958007 Molecular Weight: 320.38 PubChem CID: 47002941

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC(C)(C)OC(=O)N1CCCC1COC(=O)C2=CC(=CC=C2)N
• IUPAC Name: tert-butyl 2-[(3-aminobenzoyl)oxymethyl]pyrrolidine-1-carboxylate
• InChIKey: FHPIOAMZSNTQTI-UHFFFAOYSA-N
• INCHI: 1S/C17H24N2O4/c1-17(2,3)23-16(21)19-9-5-8-14(19)11-22-15(20)12-6-4-7-13(18)10-12/h4,6-7,10,14H,5,8-9,11,18H2,1-3H3
• Isomeric SMILES: CC(C)(C)OC(=O)N1CCCC1COC(=O)C2=CC(=CC=C2)N
• PubChem CID: 47002941
• Molecular Weight: 320.38

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoic acid esters
• Alternative Parents: Aminobenzoic acids and derivatives Pyrrolidine carboxylic acids Benzoyl derivatives Aniline and substituted anilines Carbamate esters Tertiary amines Carboxylic acid esters Azacyclic compounds Primary amines Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aminobenzoic acid or derivatives - Benzoate ester - Benzoyl - Pyrrolidine carboxylic acid - Pyrrolidine carboxylic acid or derivatives - Aniline or substituted anilines - Carbamic acid ester - Pyrrolidine - Tertiary amine - Amino acid or derivatives - Carboxylic acid ester - Organoheterocyclic compound - Azacycle - Carboxylic acid derivative - Organic oxide - Organonitrogen compound - Organooxygen compound - Primary amine - Carbonyl group - Amine - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.
• 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: 320.400 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 320.174 Da
• Monoisotopic Mass: 320.174 Da
• Topological Polar Surface Area: 81.900 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 433.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1