methyl 4-{[(benzyloxy)carbonyl]amino}bicyclo[2.2.1]heptane-1-carboxylate - ≥97% , CAS No.1252672-35-7

CAS: 1252672-35-7 Cat. No.: M627777 Molecular Weight: 303.36 PubChem CID: 57467426

GRADE & PURITY ≥97%

Synonyms

1252672-35-7 | methyl 4-(phenylmethoxycarbonylamino)bicyclo[2.2.1]heptane-1-carboxylate | methyl 4-{[(benzyloxy)carbonyl]amino}bicyclo[2.2.1]heptane-1-carboxylate | methyl 4-(((benzyloxy)carbonyl)amino)bicyclo[2.2.1]heptane-1-carboxylate | SCHEMBL2823474

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

1252672-35-7 | methyl 4-(phenylmethoxycarbonylamino)bicyclo[2.2.1]heptane-1-carboxylate | methyl 4-{[(benzyloxy)carbonyl]amino}bicyclo[2.2.1]heptane-1-carboxylate | methyl 4-(((benzyloxy)carbonyl)amino)bicyclo[2.2.1]heptane-1-carboxylate | SCHEMBL2823474

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: COC(=O)C12CCC(C1)(CC2)NC(=O)OCC3=CC=CC=C3
• IUPAC Name: methyl 4-(phenylmethoxycarbonylamino)bicyclo[2.2.1]heptane-1-carboxylate
• InChIKey: QSIYAOXAXAQUPE-UHFFFAOYSA-N
• INCHI: 1S/C17H21NO4/c1-21-14(19)16-7-9-17(12-16,10-8-16)18-15(20)22-11-13-5-3-2-4-6-13/h2-6H,7-12H2,1H3,(H,18,20)
• Isomeric SMILES: COC(=O)C12CCC(C1)(CC2)NC(=O)OCC3=CC=CC=C3
• PubChem CID: 57467426
• Molecular Weight: 303.36

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Gamma amino acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives
• Direct Parent: Gamma amino acids and derivatives
• Alternative Parents: Bicyclic monoterpenoids Benzyloxycarbonyls Aromatic monoterpenoids Methyl esters Carbamate esters Monocarboxylic acids and derivatives Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Gamma amino acid or derivatives - Aromatic monoterpenoid - Benzyloxycarbonyl - Bicyclic monoterpenoid - Norbornane monoterpenoid - Monoterpenoid - Monocyclic benzene moiety - Benzenoid - Methyl ester - Carbamic acid ester - Carboxylic acid ester - Monocarboxylic acid or derivatives - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as gamma amino acids and derivatives. These are amino acids having a (-NH2) group attached to the gamma carbon atom.
• 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: 303.350 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 303.147 Da
• Monoisotopic Mass: 303.147 Da
• Topological Polar Surface Area: 64.599 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 434.000
• 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