3-(tert-butoxycarbonylamino)-1-hydroxy-cyclobutanecarboxylic acid - ≥97% , CAS No.1067239-17-1

CAS: 1067239-17-1 Cat. No.: H626740 Molecular Weight: 231.24 PubChem CID: 59284908

GRADE & PURITY ≥97%

Synonyms

Rel-(1s,3s)-3-((tert-butoxycarbonyl)amino)-1-hydroxycyclobutane-1-carboxylic acid | 3-[[(1,1-Dimethylethoxy)carbonyl]amino]-1-hydroxycyclobutanecarboxylic acid | 3-{[(t-Butoxy)carbonyl]amino}-1-hydroxycyclobutane-1-carboxylic acid | EN300-3222156 | E77353

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

Rel-(1s, 3s)-3-((tert-butoxycarbonyl)amino)-1-hydroxycyclobutane-1-carboxylic acid | 3-[[(1, 1-Dimethylethoxy)carbonyl]amino]-1-hydroxycyclobutanecarboxylic acid | 3-{[(t-Butoxy)carbonyl]amino}-1-hydroxycyclobutane-1-carboxylic acid | EN300-3222156 | E77353

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC(C)(C)OC(=O)NC1CC(C1)(C(=O)O)O
• IUPAC Name: 1-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylic acid
• InChIKey: VKJURBPNHWOHDW-UHFFFAOYSA-N
• INCHI: 1S/C10H17NO5/c1-9(2,3)16-8(14)11-6-4-10(15,5-6)7(12)13/h6,15H,4-5H2,1-3H3,(H,11,14)(H,12,13)
• Isomeric SMILES: CC(C)(C)OC(=O)NC1CC(C1)(C(=O)O)O
• Alternate CAS: 1067239-17-1
• PubChem CID: 59284908
• Molecular Weight: 231.24

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Hydroxy acids and derivatives
      • Subclass Alpha hydroxy acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Hydroxy acids and derivatives
• Subclass: Alpha hydroxy acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Alpha hydroxy acids and derivatives
• Alternative Parents: Tertiary alcohols Carbamate esters Organic carbonic acids and derivatives Cyclic alcohols and derivatives Monocarboxylic acids and derivatives Carboxylic acids Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic homomonocyclic compounds
• Substituents: Alpha-hydroxy acid - Carbamic acid ester - Tertiary alcohol - Carbonic acid derivative - Cyclobutanol - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Alcohol - Aliphatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as alpha hydroxy acids and derivatives. These are organic compounds containing a carboxylic acid substituted with a hydroxyl group on the adjacent carbon.
• 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: 231.250 g/mol
• XLogP3: 0.300
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 231.111 Da
• Monoisotopic Mass: 231.111 Da
• Topological Polar Surface Area: 95.900 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 301.000
• 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