Benzyl 4-[(3-{[(tert-butoxy)carbonyl]amino}propyl)amino]piperidine-1-carboxylate , CAS No.936129-65-6

CAS: 936129-65-6 Cat. No.: B1267742 Molecular Weight: 391.51 PubChem CID: 46223335

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CC(C)(C)OC(=O)NCCCNC1CCN(CC1)C(=O)OCC2=CC=CC=C2
• IUPAC Name: benzyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]piperidine-1-carboxylate
• InChIKey: VJBBZKXRUFDAQT-UHFFFAOYSA-N
• INCHI: 1S/C21H33N3O4/c1-21(2,3)28-19(25)23-13-7-12-22-18-10-14-24(15-11-18)20(26)27-16-17-8-5-4-6-9-17/h4-6,8-9,18,22H,7,10-16H2,1-3H3,(H,23,25)
• Isomeric SMILES: CC(C)(C)OC(=O)NCCCNC1CCN(CC1)C(=O)OCC2=CC=CC=C2
• PubChem CID: 46223335
• Molecular Weight: 391.51

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzyloxycarbonyls

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzyloxycarbonyls
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzyloxycarbonyls
• Alternative Parents: Piperidinecarboxylic acids Aminopiperidines Carbamate esters Tertiary amines Dialkylamines Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzyloxycarbonyl - Piperidinecarboxylic acid - 4-aminopiperidine - Piperidine - Carbamic acid ester - Tertiary amine - Secondary aliphatic amine - Secondary amine - Azacycle - Organoheterocyclic compound - Organic oxide - Organooxygen compound - Organonitrogen compound - Amine - Carbonyl group - Hydrocarbon derivative - Organic nitrogen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzyloxycarbonyls. These are organic compounds containing a carbonyl group substituted with a benzyloxyl group.
• 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: 391.500 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 10
• Exact Mass: 391.247 Da
• Monoisotopic Mass: 391.247 Da
• Topological Polar Surface Area: 79.900 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 479.000
• 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