tert-butyl morpholine-4-carboxylate - ≥97% , CAS No.220199-85-9

CAS: 220199-85-9 Cat. No.: T637954 Molecular Weight: 187.24 EC Number: 876-904-1 PubChem CID: 11435389

GRADE & PURITY ≥97%

Synonyms

SCHEMBL344191 | 1-N-Boc-Morpholine | JDDPITNKUXPLSB-UHFFFAOYSA-N | Z1157670632 | DS-2918 | 4-Boc-morpholine | tert-butyl 4-morpholinecarboxylate; 1-N-Boc-Morpholine; morpholine-4-carboxylic acid tert-butyl ester; N-Boc-morpholine; 4-Morpholinecarboxylic a

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

SCHEMBL344191 | 1-N-Boc-Morpholine | JDDPITNKUXPLSB-UHFFFAOYSA-N | Z1157670632 | DS-2918 | 4-Boc-morpholine | tert-butyl 4-morpholinecarboxylate; 1-N-Boc-Morpholine; morpholine-4-carboxylic acid tert-butyl ester; N-Boc-morpholine; 4-Morpholinecarboxylic a

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 528768757
• Canonical Smiles: CC(C)(C)OC(=O)N1CCOCC1
• IUPAC Name: tert-butyl morpholine-4-carboxylate
• InChIKey: JDDPITNKUXPLSB-UHFFFAOYSA-N
• INCHI: 1S/C9H17NO3/c1-9(2,3)13-8(11)10-4-6-12-7-5-10/h4-7H2,1-3H3
• Isomeric SMILES: CC(C)(C)OC(=O)N1CCOCC1
• Alternate CAS: 220199-85-9
• PubChem CID: 11435389
• Molecular Weight: 187.24

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Oxazinanes
      • Subclass Morpholines
        • Level5 Morpholine carboxylic acids and derivatives
          • Level6 Morpholine carboxylic acids

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Oxazinanes
• Subclass: Morpholines
• Intermediate Tree Nodes: Morpholine carboxylic acids and derivatives
• Direct Parent: Morpholine carboxylic acids
• Alternative Parents: Carbamate esters Oxacyclic compounds Dialkyl ethers Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Morpholine-4-carboxylic acid - Carbamic acid ester - Oxacycle - Azacycle - Ether - Dialkyl ether - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as morpholine carboxylic acids. These are heterocyclic compounds containing a morpholine ring substituted by one or more carboxylic acid groups.
• 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

Associated Targets(non-human)

Pseudomonas aeruginosa (123386 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Melt Point(°C): 63-66°C
• Molecular Weight: 187.240 g/mol
• XLogP3: 0.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 187.121 Da
• Monoisotopic Mass: 187.121 Da
• Topological Polar Surface Area: 38.800 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 180.000
• 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