methyl 3-({[(tert-butoxy)carbonyl]amino}methyl)bicyclo[1.1.1]pentane-1-carboxylate - ≥97% , CAS No.1638768-01-0

CAS: 1638768-01-0 Cat. No.: M630061 Molecular Weight: 255.31 PubChem CID: 118997541

GRADE & PURITY ≥97%

Synonyms

Methyl 3-({[(tert-butoxy)carbonyl]amino}methyl)bicyclo[1.1.1]pentane-1-carboxylate | AS-52069 | Bicyclo[1.1.1]pentane-1-carboxylic acid, 3-[[[(1,1-dimethylethoxy)carbonyl]amino]methyl]-, methyl ester | 3-(BOC-AMINOMETHYL)-BICYCLO[1.1.1]PENTANE-1-CARBOXYLI

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

Methyl 3-({[(tert-butoxy)carbonyl]amino}methyl)bicyclo[1.1.1]pentane-1-carboxylate | AS-52069 | Bicyclo[1.1.1]pentane-1-carboxylic acid, 3-[[[(1, 1-dimethylethoxy)carbonyl]amino]methyl]-, methyl ester | 3-(BOC-AMINOMETHYL)-BICYCLO[1.1.1]PENTANE-1-CARBOXYLI

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC(C)(C)OC(=O)NCC12CC(C1)(C2)C(=O)OC
• IUPAC Name: methyl 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]bicyclo[1.1.1]pentane-1-carboxylate
• InChIKey: ZWDDXONULXBIDW-UHFFFAOYSA-N
• INCHI: 1S/C13H21NO4/c1-11(2,3)18-10(16)14-8-12-5-13(6-12,7-12)9(15)17-4/h5-8H2,1-4H3,(H,14,16)
• Isomeric SMILES: CC(C)(C)OC(=O)NCC12CC(C1)(C2)C(=O)OC
• Alternate CAS: 1638768-01-0
• PubChem CID: 118997541
• Molecular Weight: 255.31

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Fatty Acyls
      • Subclass Fatty acid esters

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Fatty Acyls
• Subclass: Fatty acid esters
• Intermediate Tree Nodes: Not available
• Direct Parent: Fatty acid esters
• Alternative Parents: Methyl esters Carbamate esters Organic carbonic acids and derivatives Monocarboxylic acids and derivatives Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Fatty acid ester - Methyl ester - Carbamic acid ester - Carbonic acid derivative - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aliphatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.
• 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: 255.310 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 255.147 Da
• Monoisotopic Mass: 255.147 Da
• Topological Polar Surface Area: 64.599 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 363.000
• 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