1-tert-butoxycarbonylspiro[indoline-3,4-piperidine]-5-carboxylic acid - ≥97% , CAS No.888222-12-6

CAS: 888222-12-6 Cat. No.: T634968 Molecular Weight: 332.39 EC Number: 997-454-3 PubChem CID: 49760201

GRADE & PURITY ≥97%

Synonyms

1'-(TERT-BUTOXYCARBONYL)SPIRO[INDOLINE-3,4'-PIPERIDINE]-5-CARBOXYLIC ACID | 1'-(tert-Butoxycarbonyl)spiro[indoline-3,4'-piperidine]-5-carboxylicacid | 1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[1,2-dihydroindole-3,4'-piperidine]-5-carboxylic acid | MFCD12

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

1'-(TERT-BUTOXYCARBONYL)SPIRO[INDOLINE-3, 4'-PIPERIDINE]-5-CARBOXYLIC ACID | 1'-(tert-Butoxycarbonyl)spiro[indoline-3, 4'-piperidine]-5-carboxylicacid | 1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[1, 2-dihydroindole-3, 4'-piperidine]-5-carboxylic acid | MFCD12

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC(C)(C)OC(=O)N1CCC2(CC1)CNC3=C2C=C(C=C3)C(=O)O
• IUPAC Name: 1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[1,2-dihydroindole-3,4'-piperidine]-5-carboxylic acid
• InChIKey: GKEIXWRMVGDCSD-UHFFFAOYSA-N
• INCHI: 1S/C18H24N2O4/c1-17(2,3)24-16(23)20-8-6-18(7-9-20)11-19-14-5-4-12(15(21)22)10-13(14)18/h4-5,10,19H,6-9,11H2,1-3H3,(H,21,22)
• Isomeric SMILES: CC(C)(C)OC(=O)N1CCC2(CC1)CNC3=C2C=C(C=C3)C(=O)O
• Alternate CAS: 888222-12-6
• PubChem CID: 49760201
• Molecular Weight: 332.39

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Indoles and derivatives
      • Subclass Indolecarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Indoles and derivatives
• Subclass: Indolecarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Indolecarboxylic acids
• Alternative Parents: Piperidinecarboxylic acids Indolines Secondary alkylarylamines Aralkylamines Benzenoids Carbamate esters Tertiary amines Amino acids Carboxylic acids Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indolecarboxylic acid - Dihydroindole - Piperidinecarboxylic acid - Secondary aliphatic/aromatic amine - Aralkylamine - Benzenoid - Piperidine - Carbamic acid ester - Amino acid - Amino acid or derivatives - Tertiary amine - Azacycle - Carboxylic acid derivative - Carboxylic acid - Secondary amine - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organooxygen compound - Organic oxide - Carbonyl group - Amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as indolecarboxylic acids. These are compounds containing a carboxylic acid group linked to an indole.
• 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: 332.400 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 332.174 Da
• Monoisotopic Mass: 332.174 Da
• Topological Polar Surface Area: 78.900 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 506.000
• 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