(S)-tert-Butyl (pyrrolidin-2-ylmethyl)carbamate hydrochloride - ≥95% , CAS No.1070968-08-9

CAS: 1070968-08-9 Cat. No.: T732216 Molecular Weight: 200.283646 EC Number: 961-941-9 PubChem CID: 44828652

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC(C)(C)OC(=O)NCC1CCCN1.Cl
• IUPAC Name: tert-butyl N-[[(2S)-pyrrolidin-2-yl]methyl]carbamate;hydrochloride
• InChIKey: TXIPBKSPZRMDNE-QRPNPIFTSA-N
• INCHI: 1S/C10H20N2O2.ClH/c1-10(2,3)14-9(13)12-7-8-5-4-6-11-8;/h8,11H,4-7H2,1-3H3,(H,12,13);1H/t8-;/m0./s1
• Isomeric SMILES: CC(C)(C)OC(=O)NC[C@@H]1CCCN1.Cl
• PubChem CID: 44828652
• Molecular Weight: 200.283646

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyrrolidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyrrolidines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrrolidines
• Alternative Parents: Carbamate esters Dialkylamines Azacyclic compounds Organic oxides Hydrochlorides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Carbamic acid ester - Pyrrolidine - Azacycle - Secondary amine - Secondary aliphatic amine - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Hydrochloride - Organooxygen compound - Organonitrogen compound - Carbonyl group - Amine - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyrrolidines. These are compounds containing a pyrrolidine ring, which is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms.
• 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: 236.740 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 236.129 Da
• Monoisotopic Mass: 236.129 Da
• Topological Polar Surface Area: 50.400 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 199.000
• 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: 2

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