Methyl 1-cbz-5-hydroxypiperidine-3-carboxylate - ≥97% , CAS No.1095010-45-9

CAS: 1095010-45-9 Cat. No.: B171987 Molecular Weight: 293.319

GRADE & PURITY ≥97%

Synonyms

SY004053 | AC-7122 | METHYL1-CBZ-5-HYDROXYPIPERIDINE-3-CARBOXYLATE | DTXSID30678074 | AMY34587 | MFCD11656768 | SB23183 | 1-O-benzyl 3-O-methyl 5-hydroxypiperidine-1,3-dicarboxylate | EN300-7388041 | SCHEMBL382019 | AS-31591 | 1095010-45-9 | AKOS015903768

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

SY004053 | AC-7122 | METHYL1-CBZ-5-HYDROXYPIPERIDINE-3-CARBOXYLATE | DTXSID30678074 | AMY34587 | MFCD11656768 | SB23183 | 1-O-benzyl 3-O-methyl 5-hydroxypiperidine-1, 3-dicarboxylate | EN300-7388041 | SCHEMBL382019 | AS-31591 | 1095010-45-9 | AKOS015903768

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: COC(=O)C1CC(CN(C1)C(=O)OCC2=CC=CC=C2)O
• IUPAC Name: 1-O-benzyl 3-O-methyl 5-hydroxypiperidine-1,3-dicarboxylate
• InChIKey: LOGZOMIRLZGSSW-UHFFFAOYSA-N
• INCHI: 1S/C15H19NO5/c1-20-14(18)12-7-13(17)9-16(8-12)15(19)21-10-11-5-3-2-4-6-11/h2-6,12-13,17H,7-10H2,1H3
• Isomeric SMILES: COC(=O)C1CC(CN(C1)C(=O)OCC2=CC=CC=C2)O
• Molecular Weight: 293.319
• Reaxy-Rn: 34931882
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=34931882&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 Tertiary amines Secondary alcohols Monocarboxylic acids and derivatives Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzyloxycarbonyl - Piperidinecarboxylic acid - Piperidine - Carbamic acid ester - Methyl ester - Amino acid or derivatives - Tertiary amine - Secondary alcohol - Carboxylic acid ester - Organoheterocyclic compound - Azacycle - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Hydrocarbon derivative - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Organic oxide - Carbonyl group - Organic nitrogen compound - Alcohol - 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: 293.310 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 293.126 Da
• Monoisotopic Mass: 293.126 Da
• Topological Polar Surface Area: 76.100 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 367.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1