1-benzyl 4-methyl 4-aminopiperidine-1,4-dicarboxylate - ≥97% , CAS No.115655-42-0

CAS: 115655-42-0 Cat. No.: B172187 Molecular Weight: 292.335

GRADE & PURITY ≥97%

Synonyms

AKOS025289958 | Methyl 4-Amino-1-Cbz-piperidine-4-carboxylate | P12137 | 1,4-Piperidinedicarboxylic acid, 4-amino-, 4-methyl 1-(phenylmethyl) ester | 1-benzyl 4-methyl 4-aminopiperidine-1,4-dicarboxylate | AMY34589 | MFCD17170960 | A893843 | DTXSID9011812

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

AKOS025289958 | Methyl 4-Amino-1-Cbz-piperidine-4-carboxylate | P12137 | 1, 4-Piperidinedicarboxylic acid, 4-amino-, 4-methyl 1-(phenylmethyl) ester | 1-benzyl 4-methyl 4-aminopiperidine-1, 4-dicarboxylate | AMY34589 | MFCD17170960 | A893843 | DTXSID9011812

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: COC(=O)C1(CCN(CC1)C(=O)OCC2=CC=CC=C2)N
• IUPAC Name: 1-O-benzyl 4-O-methyl 4-aminopiperidine-1,4-dicarboxylate
• InChIKey: PLQPYSJTFRDBOT-UHFFFAOYSA-N
• INCHI: 1S/C15H20N2O4/c1-20-13(18)15(16)7-9-17(10-8-15)14(19)21-11-12-5-3-2-4-6-12/h2-6H,7-11,16H2,1H3
• Isomeric SMILES: COC(=O)C1(CCN(CC1)C(=O)OCC2=CC=CC=C2)N
• Molecular Weight: 292.335
• Reaxy-Rn: 13507035
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=13507035&ln=

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: Alpha amino acids and derivatives Piperidinecarboxylic acids Aminopiperidines Methyl esters Carbamate esters Monocarboxylic acids and derivatives Azacyclic compounds Organic oxides Monoalkylamines Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alpha-amino acid or derivatives - Benzyloxycarbonyl - Piperidinecarboxylic acid - 4-aminopiperidine - Piperidine - Methyl ester - Carbamic acid ester - Amino acid or derivatives - Carboxylic acid ester - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organic nitrogen compound - Organonitrogen compound - Primary aliphatic amine - Organooxygen compound - Primary amine - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Amine - 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: 292.330 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 292.142 Da
• Monoisotopic Mass: 292.142 Da
• Topological Polar Surface Area: 81.900 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 372.000
• 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