methyl (1S,3R,4S)-3-{[(tert-butoxy)carbonyl]amino}-4-hydroxycyclopentane-1-carboxylate - ≥97% , CAS No.321744-14-3

CAS: 321744-14-3 Cat. No.: M633604 Molecular Weight: 259.3

GRADE & PURITY ≥97%

Synonyms

tert-butyl (1R,2S,4S)-4-(methoxycarbonyl)-2-hydroxycyclopentylcarbamate | tert-butyl (1R,2S,4S)-4-(methoxycarbonyl)-2-hydroxycyclopentyl-carbamate | methyl (1S,3R,4S)-3-{[(tert-butoxy)carbonyl]amino}-4-hydroxycyclopentane-1-carboxylate | Methyl (1S,3R,4S)

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

tert-butyl (1R, 2S, 4S)-4-(methoxycarbonyl)-2-hydroxycyclopentylcarbamate | tert-butyl (1R, 2S, 4S)-4-(methoxycarbonyl)-2-hydroxycyclopentyl-carbamate | methyl (1S, 3R, 4S)-3-{[(tert-butoxy)carbonyl]amino}-4-hydroxycyclopentane-1-carboxylate | Methyl (1S, 3R, 4S)

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC(C)(C)OC(=O)NC1CC(CC1O)C(=O)OC
• IUPAC Name: methyl (1S,3S,4R)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate
• InChIKey: SSATZBUCOTXXGA-YIZRAAEISA-N
• INCHI: 1S/C12H21NO5/c1-12(2,3)18-11(16)13-8-5-7(6-9(8)14)10(15)17-4/h7-9,14H,5-6H2,1-4H3,(H,13,16)/t7-,8+,9-/m0/s1
• Isomeric SMILES: CC(C)(C)OC(=O)N[C@@H]1C[C@@H](C[C@@H]1O)C(=O)OC
• Alternate CAS: 321744-14-3
• Molecular Weight: 259.3
• Reaxy-Rn: 38534889
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=38534889&ln=

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: Cyclopentanols Methyl esters Carbamate esters Organic carbonic acids and derivatives Cyclic alcohols and derivatives Monocarboxylic acids and derivatives Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic homomonocyclic compounds
• Substituents: Gamma amino acid or derivatives - Cyclopentanol - Cyclic alcohol - Carbamic acid ester - Methyl ester - Secondary alcohol - Carbonic acid derivative - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carbonyl group - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Alcohol - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Aliphatic homomonocyclic 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: 259.300 g/mol
• XLogP3: 0.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 259.142 Da
• Monoisotopic Mass: 259.142 Da
• Topological Polar Surface Area: 84.900 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 323.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 3
• 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