tert-Butyl benzyl(piperidin-4-yl)carbamate - ≥95% , CAS No.934695-78-0

CAS: 934695-78-0 Cat. No.: T1010312 Molecular Weight: 290.4 PubChem CID: 46912032

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)N(CC1=CC=CC=C1)C2CCNCC2
• IUPAC Name: tert-butyl N-benzyl-N-piperidin-4-ylcarbamate
• InChIKey: VPTUTEIQMQFSBU-UHFFFAOYSA-N
• INCHI: 1S/C17H26N2O2/c1-17(2,3)21-16(20)19(15-9-11-18-12-10-15)13-14-7-5-4-6-8-14/h4-8,15,18H,9-13H2,1-3H3
• Isomeric SMILES: CC(C)(C)OC(=O)N(CC1=CC=CC=C1)C2CCNCC2
• PubChem CID: 46912032
• Molecular Weight: 290.4

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Piperidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Piperidines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Piperidines
• Alternative Parents: Benzene and substituted derivatives Carbamate esters Tertiary amines Dialkylamines Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Monocyclic benzene moiety - Piperidine - Benzenoid - Carbamic acid ester - Tertiary amine - Secondary aliphatic amine - Secondary amine - Azacycle - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Amine - Carbonyl group - Organic oxide - Hydrocarbon derivative - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as piperidines. These are compounds containing a piperidine ring, which is a saturated aliphatic six-member ring with one nitrogen atom and five 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: 290.400 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 290.199 Da
• Monoisotopic Mass: 290.199 Da
• Topological Polar Surface Area: 41.600 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 326.000
• 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