1'-(TERT-BUTOXYCARBONYL)SPIRO[CHROMAN-4，4'-PIPERIDINE]-2-CARBOXYLIC ACID - ≥95% , CAS No.1228631-15-9

CAS: 1228631-15-9 Cat. No.: S733014 Molecular Weight: 347.4 PubChem CID: 49761241

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)N1CCC2(CC1)CC(OC3=CC=CC=C23)C(=O)O
• IUPAC Name: 1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[2,3-dihydrochromene-4,4'-piperidine]-2-carboxylic acid
• InChIKey: ORZDVRCNBGEZFG-UHFFFAOYSA-N
• INCHI: 1S/C19H25NO5/c1-18(2,3)25-17(23)20-10-8-19(9-11-20)12-15(16(21)22)24-14-7-5-4-6-13(14)19/h4-7,15H,8-12H2,1-3H3,(H,21,22)
• Isomeric SMILES: CC(C)(C)OC(=O)N1CCC2(CC1)CC(OC3=CC=CC=C23)C(=O)O
• PubChem CID: 49761241
• Molecular Weight: 347.4

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzopyrans
      • Subclass 1-benzopyrans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzopyrans
• Subclass: 1-benzopyrans
• Intermediate Tree Nodes: Not available
• Direct Parent: 1-benzopyrans
• Alternative Parents: Piperidinecarboxylic acids Alkyl aryl ethers Benzenoids Carbamate esters Tertiary amines Amino acids Oxacyclic compounds Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1-benzopyran - Piperidinecarboxylic acid - Alkyl aryl ether - Piperidine - Benzenoid - Carbamic acid ester - Amino acid or derivatives - Amino acid - Tertiary amine - Carboxylic acid derivative - Carboxylic acid - Ether - Monocarboxylic acid or derivatives - Oxacycle - Azacycle - Organic oxygen compound - Amine - Organonitrogen compound - Organooxygen compound - Organic oxide - Hydrocarbon derivative - Carbonyl group - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 1-benzopyrans. These are organic aromatic compounds that 1-benzopyran, a bicyclic compound made up of a benzene ring fused to a pyran, so that the oxygen atom is at the 1-position.
• 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: 347.400 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 347.173 Da
• Monoisotopic Mass: 347.173 Da
• Topological Polar Surface Area: 76.100 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 518.000
• 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