2-(benzyloxycarbonylamino)-2-(4,4-difluorocyclohexyl)acetic acid - ≥97% , CAS No.1544167-82-9

CAS: 1544167-82-9 Cat. No.: A629640 Molecular Weight: 327.32 PubChem CID: 72698691

GRADE & PURITY ≥97%

Synonyms

1544167-82-9 | 2-(((BENZYLOXY)CARBONYL)AMINO)-2-(4,4-DIFLUOROCYCLOHEXYL)ACETIC ACID | 2-{[(benzyloxy)carbonyl]amino}-2-(4,4-difluorocyclohexyl)acetic acid | SCHEMBL22207625 | 2-(benzyloxycarbonylamino)-2-(4,4-difluorocyclohexyl)acetic acid | MFCD26728242

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

1544167-82-9 | 2-(((BENZYLOXY)CARBONYL)AMINO)-2-(4, 4-DIFLUOROCYCLOHEXYL)ACETIC ACID | 2-{[(benzyloxy)carbonyl]amino}-2-(4, 4-difluorocyclohexyl)acetic acid | SCHEMBL22207625 | 2-(benzyloxycarbonylamino)-2-(4, 4-difluorocyclohexyl)acetic acid | MFCD26728242

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1CC(CCC1C(C(=O)O)NC(=O)OCC2=CC=CC=C2)(F)F
• IUPAC Name: 2-(4,4-difluorocyclohexyl)-2-(phenylmethoxycarbonylamino)acetic acid
• InChIKey: IPGGMXDGUYIFGO-UHFFFAOYSA-N
• INCHI: 1S/C16H19F2NO4/c17-16(18)8-6-12(7-9-16)13(14(20)21)19-15(22)23-10-11-4-2-1-3-5-11/h1-5,12-13H,6-10H2,(H,19,22)(H,20,21)
• Isomeric SMILES: C1CC(CCC1C(C(=O)O)NC(=O)OCC2=CC=CC=C2)(F)F
• PubChem CID: 72698691
• Molecular Weight: 327.32

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: Alpha amino acids and derivatives Cyclohexyl halides Carbamate esters Monocarboxylic acids and derivatives Carboxylic acids Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alpha-amino acid or derivatives - Benzyloxycarbonyl - Cyclohexyl halide - Carbamic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Hydrocarbon derivative - Alkyl fluoride - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Carbonyl group - Organic oxygen compound - Organic nitrogen compound - Alkyl halide - Organic oxide - Aromatic homomonocyclic 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: 327.320 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 327.128 Da
• Monoisotopic Mass: 327.128 Da
• Topological Polar Surface Area: 75.600 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 414.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1