tert-butyl (7R)-7-hydroxy-5-oxa-2-azaspiro[3.4]octane-2-carboxylate - ≥97% , CAS No.1453316-08-9

CAS: 1453316-08-9 Cat. No.: T629310 Molecular Weight: 229.28

GRADE & PURITY ≥97%

Synonyms

1453316-08-9 | SCHEMBL21590661 | tert-Butyl (7R)-7-hydroxy-5-oxa-2-azaspiro[3.4]octane-2-carboxylate | AT10639 | DTXSID401123328 | Tert-butyl(7r)-7-hydroxy-5-oxa-2-azaspiro[3.4]octane-2-carboxylate | (7R)-2-Boc-7-hydroxy-5-oxa-2-azaspiro[3.4]octane | MFCD

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

1453316-08-9 | SCHEMBL21590661 | tert-Butyl (7R)-7-hydroxy-5-oxa-2-azaspiro[3.4]octane-2-carboxylate | AT10639 | DTXSID401123328 | Tert-butyl(7r)-7-hydroxy-5-oxa-2-azaspiro[3.4]octane-2-carboxylate | (7R)-2-Boc-7-hydroxy-5-oxa-2-azaspiro[3.4]octane | MFCD

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC(C)(C)OC(=O)N1CC2(C1)CC(CO2)O
• IUPAC Name: tert-butyl (7R)-7-hydroxy-5-oxa-2-azaspiro[3.4]octane-2-carboxylate
• InChIKey: PWCXTAYTSYDZTN-MRVPVSSYSA-N
• INCHI: 1S/C11H19NO4/c1-10(2,3)16-9(14)12-6-11(7-12)4-8(13)5-15-11/h8,13H,4-7H2,1-3H3/t8-/m1/s1
• Isomeric SMILES: CC(C)(C)OC(=O)N1CC2(C1)C[C@H](CO2)O
• Alternate CAS: 1453316-08-9
• Molecular Weight: 229.28
• Reaxy-Rn: 24037248
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=24037248&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azetidines
      • Subclass Azetidinecarboxylic acids or derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azetidines
• Subclass: Azetidinecarboxylic acids or derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Azetidinecarboxylic acids
• Alternative Parents: Tetrahydrofurans Carbamate esters Secondary alcohols Organic carbonic acids and derivatives Oxacyclic compounds Dialkyl ethers Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Azetidinecarboxylic acid - Carbamic acid ester - Tetrahydrofuran - Secondary alcohol - Carbonic acid derivative - Oxacycle - Azacycle - Ether - Dialkyl ether - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Alcohol - Aliphatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as azetidinecarboxylic acids. These are organic compounds containing a carboxylic acid group attached to an azetidine ring.
• 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: 229.270 g/mol
• XLogP3: 0.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 229.131 Da
• Monoisotopic Mass: 229.131 Da
• Topological Polar Surface Area: 59.000 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 291.000
• 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