tert-butyl (3R,4S)-3-amino-4-{[(benzyloxy)carbonyl]amino}piperidine-1-carboxylate - ≥97% , CAS No.1707290-21-8

CAS: 1707290-21-8 Cat. No.: T630250 Molecular Weight: 349.43 PubChem CID: 69440349

GRADE & PURITY ≥97%

Synonyms

1707290-21-8 | tert-Butyl (3R,4S)-3-amino-4-{[(benzyloxy)carbonyl]amino}piperidine-1-carboxylate | cis-1-boc-3-amino-4-(cbz-amino)piperidine | tert-butyl (3R,4S)-3-amino-4-(phenylmethoxycarbonylamino)piperidine-1-carboxylate | 766556-80-3 | rel-(3R,4S)-te

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

1707290-21-8 | tert-Butyl (3R, 4S)-3-amino-4-{[(benzyloxy)carbonyl]amino}piperidine-1-carboxylate | cis-1-boc-3-amino-4-(cbz-amino)piperidine | tert-butyl (3R, 4S)-3-amino-4-(phenylmethoxycarbonylamino)piperidine-1-carboxylate | 766556-80-3 | rel-(3R, 4S)-te

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC(C)(C)OC(=O)N1CCC(C(C1)N)NC(=O)OCC2=CC=CC=C2
• IUPAC Name: tert-butyl (3R,4S)-3-amino-4-(phenylmethoxycarbonylamino)piperidine-1-carboxylate
• InChIKey: RBQHRSMMDLWGKF-CABCVRRESA-N
• INCHI: 1S/C18H27N3O4/c1-18(2,3)25-17(23)21-10-9-15(14(19)11-21)20-16(22)24-12-13-7-5-4-6-8-13/h4-8,14-15H,9-12,19H2,1-3H3,(H,20,22)/t14-,15+/m1/s1
• Isomeric SMILES: CC(C)(C)OC(=O)N1CC[C@@H]([C@@H](C1)N)NC(=O)OCC2=CC=CC=C2
• PubChem CID: 69440349
• Molecular Weight: 349.43

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 Azacyclic compounds Organic oxides Monoalkylamines Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzyloxycarbonyl - Piperidinecarboxylic acid - 3-aminopiperidine - Piperidine - Carbamic acid ester - Azacycle - Organoheterocyclic compound - Primary amine - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Primary aliphatic amine - Carbonyl group - Organic oxygen compound - Amine - Organic nitrogen 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: 349.400 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 349.2 Da
• Monoisotopic Mass: 349.2 Da
• Topological Polar Surface Area: 93.900 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 458.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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