2-(1'-tert-butoxycarbonylspiro[indane-3,4'-piperidine]-1-yl)acetic acid - ≥97% , CAS No.185526-66-3

CAS: 185526-66-3 Cat. No.: A630842 Molecular Weight: 345.43 PubChem CID: 23367940

GRADE & PURITY ≥97%

Synonyms

2-(1'-(TERT-BUTOXYCARBONYL)-2,3-DIHYDROSPIRO[INDENE-1,4'-PIPERIDINE]-3-YL)ACETIC ACID | 2-(1'-(tert-Butoxycarbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl)aceticacid | 2-(1'-(tert-Butoxycarbonyl)-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl)acetica

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

2-(1'-(TERT-BUTOXYCARBONYL)-2, 3-DIHYDROSPIRO[INDENE-1, 4'-PIPERIDINE]-3-YL)ACETIC ACID | 2-(1'-(tert-Butoxycarbonyl)-2, 3-dihydrospiro[indene-1, 4'-piperidine]-3-yl)aceticacid | 2-(1'-(tert-Butoxycarbonyl)-2, 3-dihydrospiro[indene-1, 4'-piperidin]-3-yl)acetica

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC(C)(C)OC(=O)N1CCC2(CC1)CC(C3=CC=CC=C23)CC(=O)O
• IUPAC Name: 2-[1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetic acid
• InChIKey: FARYIPWNEVTXDV-UHFFFAOYSA-N
• INCHI: 1S/C20H27NO4/c1-19(2,3)25-18(24)21-10-8-20(9-11-21)13-14(12-17(22)23)15-6-4-5-7-16(15)20/h4-7,14H,8-13H2,1-3H3,(H,22,23)
• Isomeric SMILES: CC(C)(C)OC(=O)N1CCC2(CC1)CC(C3=CC=CC=C23)CC(=O)O
• Alternate CAS: 185526-66-3
• PubChem CID: 23367940
• Molecular Weight: 345.43

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Indanes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Indanes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Indanes
• Alternative Parents: Piperidinecarboxylic acids Carbamate esters Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indane - Piperidinecarboxylic acid - Piperidine - Carbamic acid ester - Azacycle - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxide - Hydrocarbon derivative - Carbonyl group - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as indanes. These are compounds containing an indane moiety, which consists of a cyclopentane fused to a benzene ring.
• 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: 345.400 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 345.194 Da
• Monoisotopic Mass: 345.194 Da
• Topological Polar Surface Area: 66.800 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 516.000
• 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