2-[rel-(1R,5S,6s)-3-tert-butoxycarbonyl-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid - ≥97% , CAS No.1401464-08-1

CAS: 1401464-08-1 Cat. No.: H628922 Peso molecular: 241.28 PubChem CID: 71305991

GRADE & PURITY ≥97%

Synonyms

(1alpha,5alpha,6alpha)-3-[(1,1-Dimethylethoxy)carbonyl]-3-azabicyclo[3.1.0]hexane-6-acetic acid | (3R)-1-[4,4-bis(3-methyl-2-thienyl)but-3-en-1-yl]piperidine-3-carboxylic acid hydrochloride | PS-17339 | EN300-268896 | MFCD12198681 | SCHEMBL19024156 | endo

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

(1alpha, 5alpha, 6alpha)-3-[(1, 1-Dimethylethoxy)carbonyl]-3-azabicyclo[3.1.0]hexane-6-acetic acid | (3R)-1-[4, 4-bis(3-methyl-2-thienyl)but-3-en-1-yl]piperidine-3-carboxylic acid hydrochloride | PS-17339 | EN300-268896 | MFCD12198681 | SCHEMBL19024156 | endo

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: CC(C)(C)OC(=O)N1CC2C(C1)C2CC(=O)O
• IUPAC Name: 2-[(1R,5S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid
• InChIKey: ZABCRTNBUJAXAL-CBLAIPOGSA-N
• INCHI: 1S/C12H19NO4/c1-12(2,3)17-11(16)13-5-8-7(4-10(14)15)9(8)6-13/h7-9H,4-6H2,1-3H3,(H,14,15)/t7?,8-,9+
• Isómeros SMILES: CC(C)(C)OC(=O)N1C[C@@H]2[C@H](C1)C2CC(=O)O
• CAS alternativo: 1401464-08-1
• PubChem CID: 71305991
• Peso molecular: 241.28

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Piperidines
      • Subclass Piperidinecarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Piperidines
• Subclass: Piperidinecarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Piperidinecarboxylic acids
• Alternative Parents: Pyrrolidine carboxylic acids Carbamate esters Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Piperidinecarboxylic acid - Pyrrolidine carboxylic acid - Pyrrolidine carboxylic acid or derivatives - Pyrrolidine - Carbamic acid ester - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Azacycle - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Carbonyl group - Aliphatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as piperidinecarboxylic acids. These are compounds containing a piperidine ring which bears a carboxylic acid 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

Propiedades químicas y físicas

• Peso molecular: 241.280 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 241.131 Da
• Monoisotopic Mass: 241.131 Da
• Topological Polar Surface Area: 66.800 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 335.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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