(2R)-4-[(tert-butoxy)carbonyl]-1,4-oxazepane-2-carboxylic acid - ≥97% , CAS No.1273566-86-1

CAS: 1273566-86-1 Cat. No.: O628052 Molecular Weight: 245.28 EC Number: 882-400-2 PubChem CID: 71305949

GRADE & PURITY ≥97%

Synonyms

(2R)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-oxazepane-2-carboxylic acid | (R)-4-(TERT-BUTOXYCARBONYL)-1,4-OXAZEPANE-2-CARBOXYLIC ACID | MFCD19442251 | (R)-4-tert-butyloxycarbonyl-[1,4]oxazepane-2-carboxylic acid | AM805592 | C11H19NO5 | AKOS027255430 |

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

(2R)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1, 4-oxazepane-2-carboxylic acid | (R)-4-(TERT-BUTOXYCARBONYL)-1, 4-OXAZEPANE-2-CARBOXYLIC ACID | MFCD19442251 | (R)-4-tert-butyloxycarbonyl-[1, 4]oxazepane-2-carboxylic acid | AM805592 | C11H19NO5 | AKOS027255430 |

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC(C)(C)OC(=O)N1CCCOC(C1)C(=O)O
• IUPAC Name: (2R)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-oxazepane-2-carboxylic acid
• InChIKey: YGITYLFOIAYYJU-MRVPVSSYSA-N
• INCHI: 1S/C11H19NO5/c1-11(2,3)17-10(15)12-5-4-6-16-8(7-12)9(13)14/h8H,4-7H2,1-3H3,(H,13,14)/t8-/m1/s1
• Isomeric SMILES: CC(C)(C)OC(=O)N1CCCO[C@H](C1)C(=O)O
• Alternate CAS: 1273566-86-1
• PubChem CID: 71305949
• Molecular Weight: 245.28

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Oxazepines
      • Subclass 1,4-oxazepines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Oxazepines
• Subclass: 1,4-oxazepines
• Intermediate Tree Nodes: Not available
• Direct Parent: 1,4-oxazepines
• Alternative Parents: Carbamate esters Oxacyclic compounds Monocarboxylic acids and derivatives Dialkyl ethers Carboxylic acids Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Para-oxazepine - Carbamic acid ester - Carboxylic acid derivative - Carboxylic acid - Dialkyl ether - Ether - Monocarboxylic acid or derivatives - Azacycle - Oxacycle - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Carbonyl group - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 1,4-oxazepines. These are organic compounds containing an aromatic seven-membered wring containing a nitrogen and an oxygen atom, a positions 1 and 4, respectively.
• 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: 245.270 g/mol
• XLogP3: 0.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 245.126 Da
• Monoisotopic Mass: 245.126 Da
• Topological Polar Surface Area: 76.100 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 297.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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