tert-Butyl 2-(cyclopropanecarbonyl)hydrazinecarboxylate , CAS No.851295-78-8

CAS: 851295-78-8 Cat. No.: T1051099 PubChem CID: 53535736

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC(C)(C)OC(=O)NNC(=O)C1CC1
• IUPAC Name: tert-butyl N-(cyclopropanecarbonylamino)carbamate
• InChIKey: RUSQVAKYNDQLGV-UHFFFAOYSA-N
• INCHI: 1S/C9H16N2O3/c1-9(2,3)14-8(13)11-10-7(12)6-4-5-6/h6H,4-5H2,1-3H3,(H,10,12)(H,11,13)
• Isomeric SMILES: CC(C)(C)OC(=O)NNC(=O)C1CC1
• Alternate CAS: 851295-78-8
• PubChem CID: 53535736

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Cyclopropanecarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Cyclopropanecarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Cyclopropanecarboxylic acids and derivatives
• Alternative Parents: Hydrazinecarboxylic acid esters Carboxylic acid hydrazides Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic homomonocyclic compounds
• Substituents: Hydrazinecarboxylic acid ester - Cyclopropanecarboxylic acid or derivatives - Carboxylic acid hydrazide - Organic nitrogen compound - Organic oxygen compound - Organopnictogen 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 cyclopropanecarboxylic acids and derivatives. These are organic compounds containing a carboxyl group (or a derivative thereof) attached to a cyclopropane 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: 200.230 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 200.116 Da
• Monoisotopic Mass: 200.116 Da
• Topological Polar Surface Area: 67.400 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 241.000
• 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