methyl cis-4-carbamoylcyclohexanecarboxylate - ≥97% , CAS No.1202-23-9

CAS: 1202-23-9 Cat. No.: M635488 Molecular Weight: 185.22 PubChem CID: 15105949

GRADE & PURITY ≥97%

Synonyms

BS-42818 | Colestolone (USAN/INN) | SY238151 | DTXSID801185358 | (1R,4r)-methyl 4-carbamoylcyclohexanecarboxylate | BS-43581 | A1-20638 | SR-01000946901 | methyl 4-carbamoylcyclohexanecarboxylate | PB39856 | KADKWAIHQUVCCO-UHFFFAOYSA-N | MFCD30174124 | AK

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

BS-42818 | Colestolone (USAN/INN) | SY238151 | DTXSID801185358 | (1R, 4r)-methyl 4-carbamoylcyclohexanecarboxylate | BS-43581 | A1-20638 | SR-01000946901 | methyl 4-carbamoylcyclohexanecarboxylate | PB39856 | KADKWAIHQUVCCO-UHFFFAOYSA-N | MFCD30174124 | AK

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: COC(=O)C1CCC(CC1)C(=O)N
• IUPAC Name: methyl 4-carbamoylcyclohexane-1-carboxylate
• InChIKey: KADKWAIHQUVCCO-UHFFFAOYSA-N
• INCHI: 1S/C9H15NO3/c1-13-9(12)7-4-2-6(3-5-7)8(10)11/h6-7H,2-5H2,1H3,(H2,10,11)
• Isomeric SMILES: COC(=O)C1CCC(CC1)C(=O)N
• Alternate CAS: 1202-23-9
• PubChem CID: 15105949
• Molecular Weight: 185.22

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Carboxylic acid derivatives
        • Level5 Carboxylic acid esters
          • Level6 Methyl esters

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Carboxylic acid derivatives
• Intermediate Tree Nodes: Carboxylic acid esters
• Direct Parent: Methyl esters
• Alternative Parents: Primary carboxylic acid amides Monocarboxylic acids and derivatives Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic homomonocyclic compounds
• Substituents: Methyl ester - Primary carboxylic acid amide - Carboxamide group - Monocarboxylic acid or derivatives - 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 methyl esters. These are organic compounds containing a carboxyl group that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=H or organyl group and R'=methyl 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

Chemical and Physical Properties

• Molecular Weight: 185.220 g/mol
• XLogP3: 0.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 185.105 Da
• Monoisotopic Mass: 185.105 Da
• Topological Polar Surface Area: 69.400 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 207.000
• 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