1-tert-butoxycarbonylamino-4,4-difluoro-cyclohexanecarboxylic acid - ≥97% , CAS No.1196151-58-2

CAS: 1196151-58-2 Cat. No.: T627259 Molecular Weight: 279.28 EC Number: 880-091-9 PubChem CID: 53415775

GRADE & PURITY ≥97%

Synonyms

Z1505713276 | 1-(t-Butoxycarbonylamino)-4,4-difluorocyclohexanecarboxylic acid | Cyclohexanecarboxylic acid, 1-[[(1,1-dimethylethoxy)carbonyl]amino]-4,4-difluoro- | 1-(TERT-BUTOXYCARBONYLAMINO)-4,4-DIFLUOROCYCLOHEXANECARBOXYLIC ACID | EN300-1071157 | WXB1

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

Z1505713276 | 1-(t-Butoxycarbonylamino)-4, 4-difluorocyclohexanecarboxylic acid | Cyclohexanecarboxylic acid, 1-[[(1, 1-dimethylethoxy)carbonyl]amino]-4, 4-difluoro- | 1-(TERT-BUTOXYCARBONYLAMINO)-4, 4-DIFLUOROCYCLOHEXANECARBOXYLIC ACID | EN300-1071157 | WXB1

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC(C)(C)OC(=O)NC1(CCC(CC1)(F)F)C(=O)O
• IUPAC Name: 4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid
• InChIKey: DNCLYQBHWODZAX-UHFFFAOYSA-N
• INCHI: 1S/C12H19F2NO4/c1-10(2,3)19-9(18)15-11(8(16)17)4-6-12(13,14)7-5-11/h4-7H2,1-3H3,(H,15,18)(H,16,17)
• Isomeric SMILES: CC(C)(C)OC(=O)NC1(CCC(CC1)(F)F)C(=O)O
• Alternate CAS: 1196151-58-2
• PubChem CID: 53415775
• Molecular Weight: 279.28

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives
• Direct Parent: Alpha amino acids and derivatives
• Alternative Parents: Cyclohexyl halides Carbamate esters Monocarboxylic acids and derivatives Carboxylic acids Organopnictogen compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Aliphatic homomonocyclic compounds
• Substituents: Alpha-amino acid or derivatives - Cyclohexyl halide - Carbamic acid ester - Carboxylic acid - Monocarboxylic acid or derivatives - Alkyl fluoride - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organopnictogen compound - Organic oxygen compound - Carbonyl group - Organic nitrogen compound - Alkyl halide - Aliphatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.
• 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: 279.280 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 279.128 Da
• Monoisotopic Mass: 279.128 Da
• Topological Polar Surface Area: 75.600 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 366.000
• 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