Tert-butyl 3,6-diazabicyclo[3.2.0]heptane-6-carboxylate - ≥97% , CAS No.122848-57-1

CAS: 122848-57-1 Cat. No.: T586706 Molecular Weight: 198.27 EC Number: 676-386-5 PubChem CID: 46738181

GRADE & PURITY ≥97%

Synonyms

MFCD19237808 | PB23783 | tert-butyl 3,6-Diaza-bicyclo[3.2.0]heptane-6-carboxylate | 2-AMINO-2,2-DICYCLOPROPYLACETICACID | SCHEMBL1442940 | Q209404 | SB13350 | (1S,5R)-6-Boc-3,6-diazabicyclo[3.2.0]heptane | YPCQQZHIBTVQAB-UHFFFAOYSA-N | SY029554 | 3,6-Dia

Storage

Store at 2-8°C,Protected from light,Desiccated

Shipped In

Wet ice

Specifications

Synonyms

MFCD19237808 | PB23783 | tert-butyl 3, 6-Diaza-bicyclo[3.2.0]heptane-6-carboxylate | 2-AMINO-2, 2-DICYCLOPROPYLACETICACID | SCHEMBL1442940 | Q209404 | SB13350 | (1S, 5R)-6-Boc-3, 6-diazabicyclo[3.2.0]heptane | YPCQQZHIBTVQAB-UHFFFAOYSA-N | SY029554 | 3, 6-Dia

Specifications & Purity

≥97%

Storage

Store at 2-8°C, Protected from light, Desiccated

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC(C)(C)OC(=O)N1CC2C1CNC2
• IUPAC Name: tert-butyl 3,6-diazabicyclo[3.2.0]heptane-6-carboxylate
• InChIKey: YPCQQZHIBTVQAB-UHFFFAOYSA-N
• INCHI: 1S/C10H18N2O2/c1-10(2,3)14-9(13)12-6-7-4-11-5-8(7)12/h7-8,11H,4-6H2,1-3H3
• Isomeric SMILES: CC(C)(C)OC(=O)N1CC2C1CNC2
• Alternate CAS: 122848-57-1
• PubChem CID: 46738181
• Molecular Weight: 198.27

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazepanes
      • Subclass 1,4-diazepanes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazepanes
• Subclass: 1,4-diazepanes
• Intermediate Tree Nodes: Not available
• Direct Parent: 1,4-diazepanes
• Alternative Parents: Azetidinecarboxylic acids Pyrrolidines Carbamate esters Tertiary amines Dialkylamines Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: 1,4-diazepane - Azetidinecarboxylic acid - Pyrrolidine - Carbamic acid ester - Azetidine - Tertiary amine - Secondary amine - Secondary aliphatic amine - Azacycle - Organic oxide - Organooxygen compound - Organonitrogen compound - Carbonyl group - Organic nitrogen compound - Organic oxygen compound - Amine - Hydrocarbon derivative - Aliphatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 1,4-diazepanes. These are diazepanes having the two nitrogen atoms at position 1 and 4 of the diazepane 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: 198.260 g/mol
• XLogP3: 0.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 198.137 Da
• Monoisotopic Mass: 198.137 Da
• Topological Polar Surface Area: 41.600 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 247.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1