3-({1-[(Tert-butoxy)carbonyl]pyrrolidin-3-yl}oxy)benzoic acid - ≥96% , CAS No.250681-87-9

CAS: 250681-87-9 Cat. No.: T1067950 EC Number: 964-453-4 PubChem CID: 22291136

GRADE & PURITY ≥96%

Storage

Room temperature

Specifications

Specifications & Purity

≥96%

Storage

Room temperature

Purity

≥96%

Names and Identifiers

• Canonical Smiles: CC(C)(C)OC(=O)N1CCC(C1)OC2=CC=CC(=C2)C(=O)O
• IUPAC Name: 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxybenzoic acid
• InChIKey: SXRIFGDPTJFUDM-UHFFFAOYSA-N
• INCHI: 1S/C16H21NO5/c1-16(2,3)22-15(20)17-8-7-13(10-17)21-12-6-4-5-11(9-12)14(18)19/h4-6,9,13H,7-8,10H2,1-3H3,(H,18,19)
• Isomeric SMILES: CC(C)(C)OC(=O)N1CCC(C1)OC2=CC=CC(=C2)C(=O)O
• Alternate CAS: 250681-87-9
• PubChem CID: 22291136

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 acids
• Alternative Parents: Pyrrolidine carboxylic acids Phenoxy compounds Phenol ethers Benzoyl derivatives Alkyl aryl ethers Carbamate esters Carboxylic acids Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzoic acid - Phenoxy compound - Benzoyl - Phenol ether - Pyrrolidine carboxylic acid - Pyrrolidine carboxylic acid or derivatives - Alkyl aryl ether - Carbamic acid ester - Pyrrolidine - Carboxylic acid derivative - Carboxylic acid - Ether - Azacycle - Organoheterocyclic compound - Organic oxygen compound - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzoic acids. These are organic Compounds containing a benzene ring which bears at least one carboxyl group.
• 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: 307.340 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 307.142 Da
• Monoisotopic Mass: 307.142 Da
• Topological Polar Surface Area: 76.100 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 417.000
• 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