Methyl N- Cbz -piperidine-4-carboxylate - ≥95% , CAS No.138163-07-2

CAS: 138163-07-2 Cat. No.: B173780 Molecular Weight: 277.32

GRADE & PURITY ≥95%

Synonyms

1-benzyl 4-methyl piperidine-1,4-dicarboxylate | N-Cbz-4-piperidinecarboxylic acid methyl ester | METHYL 1-CBZ-PIPERIDINE-4-CARBOXYLATE | 1,4-Piperidinedicarboxylic acid, 4-methyl 1-(phenylmethyl) ester | (1-N-Cbz-piperidin-4-yloxy)acetic acid

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

1-benzyl 4-methyl piperidine-1, 4-dicarboxylate | N-Cbz-4-piperidinecarboxylic acid methyl ester | METHYL 1-CBZ-PIPERIDINE-4-CARBOXYLATE | 1, 4-Piperidinedicarboxylic acid, 4-methyl 1-(phenylmethyl) ester | (1-N-Cbz-piperidin-4-yloxy)acetic acid

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: COC(=O)C1CCN(CC1)C(=O)OCC2=CC=CC=C2
• IUPAC Name: 1-O-benzyl 4-O-methyl piperidine-1,4-dicarboxylate
• InChIKey: SLMXUTJFULFSMQ-UHFFFAOYSA-N
• INCHI: 1S/C15H19NO4/c1-19-14(17)13-7-9-16(10-8-13)15(18)20-11-12-5-3-2-4-6-12/h2-6,13H,7-11H2,1H3
• Isomeric SMILES: COC(=O)C1CCN(CC1)C(=O)OCC2=CC=CC=C2
• Molecular Weight: 277.32
• Reaxy-Rn: 4813693
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4813693&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: Piperidinecarboxylic acids Methyl esters Carbamate esters Organic carbonic acids and derivatives Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzyloxycarbonyl - Piperidinecarboxylic acid - Piperidine - Carbamic acid ester - Methyl ester - Carboxylic acid ester - Carbonic acid derivative - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Azacycle - Organoheterocyclic compound - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Carbonyl group - 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: 277.310 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 277.131 Da
• Monoisotopic Mass: 277.131 Da
• Topological Polar Surface Area: 55.800 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 331.000
• 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