cis-3-(tert-Butoxycarbonylamino)cyclohexanecarboxylic Acid - ≥97% , CAS No.222530-33-8

CAS: 222530-33-8 Cat. No.: C154021 Molecular Weight: 243.3 EC Number: 852-521-5

GRADE & PURITY ≥97%

Synonyms

MFCD04973107 | (1R,3S)-3-((tert-butoxycarbonyl)amino)cyclohexane-1-carboxylic acid | AMY21730 | cis-3-{[(tert-butoxy)carbonyl]amino}cyclohexane-1-carboxylic acid | AKOS015907758 | (1R,3S)-3-((tert-Butoxycarbonyl)amino)cyclohexanecarboxylic acid | (1R,3S)-

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

MFCD04973107 | (1R, 3S)-3-((tert-butoxycarbonyl)amino)cyclohexane-1-carboxylic acid | AMY21730 | cis-3-{[(tert-butoxy)carbonyl]amino}cyclohexane-1-carboxylic acid | AKOS015907758 | (1R, 3S)-3-((tert-Butoxycarbonyl)amino)cyclohexanecarboxylic acid | (1R, 3S)-

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 488199313
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488199313
• Canonical Smiles: CC(C)(C)OC(=O)NC1CCCC(C1)C(=O)O
• IUPAC Name: (1R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid
• InChIKey: JSGHMGKJNZTKGF-BDAKNGLRSA-N
• INCHI: 1S/C12H21NO4/c1-12(2,3)17-11(16)13-9-6-4-5-8(7-9)10(14)15/h8-9H,4-7H2,1-3H3,(H,13,16)(H,14,15)/t8-,9+/m1/s1
• Isomeric SMILES: CC(C)(C)OC(=O)N[C@H]1CCC[C@H](C1)C(=O)O
• WGK Germany: 3
• Molecular Weight: 243.3
• Reaxy-Rn: 9629751
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=9629751&ln=

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 Gamma 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: Gamma amino acids and derivatives
• Alternative Parents: Carbamate esters Monocarboxylic acids and derivatives Carboxylic acids Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic homomonocyclic compounds
• Substituents: Gamma amino acid or derivatives - Carbamic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Aliphatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as gamma amino acids and derivatives. These are amino acids having a (-NH2) group attached to the gamma carbon atom.
• 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

• Solubility: Soluble in Methanol
• Melt Point(°C): 143-147°C
• Molecular Weight: 243.300 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 243.147 Da
• Monoisotopic Mass: 243.147 Da
• Topological Polar Surface Area: 75.600 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 295.000
• 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