(R)-tert-Butyl (2-hydroxy-2-phenylethyl)(4-nitrophenethyl)carbamate , CAS No.223673-35-6

CAS: 223673-35-6 Cat. No.: R1034428 Molecular Weight: 386.4 PubChem CID: 46193353

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC(C)(C)OC(=O)N(CCC1=CC=C(C=C1)[N+](=O)[O-])CC(C2=CC=CC=C2)O
• IUPAC Name: tert-butyl N-[(2R)-2-hydroxy-2-phenylethyl]-N-[2-(4-nitrophenyl)ethyl]carbamate
• InChIKey: CZXVZFSVMHLZMY-IBGZPJMESA-N
• INCHI: 1S/C21H26N2O5/c1-21(2,3)28-20(25)22(15-19(24)17-7-5-4-6-8-17)14-13-16-9-11-18(12-10-16)23(26)27/h4-12,19,24H,13-15H2,1-3H3/t19-/m0/s1
• Isomeric SMILES: CC(C)(C)OC(=O)N(CCC1=CC=C(C=C1)[N+](=O)[O-])C[C@@H](C2=CC=CC=C2)O
• Alternate CAS: 223673-35-6
• PubChem CID: 46193353
• Molecular Weight: 386.4

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Nitrobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Nitrobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrobenzenes
• Alternative Parents: Nitroaromatic compounds Carbamate esters Tertiary amines Secondary alcohols Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organic zwitterions Organic salts Organic oxides Hydrocarbon derivatives Carbonyl compounds Aromatic alcohols
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzene - Nitroaromatic compound - Carbamic acid ester - C-nitro compound - Secondary alcohol - Tertiary amine - Organic nitro compound - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Aromatic alcohol - Organic salt - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Alcohol - Organic oxygen compound - Organic nitrogen compound - Organic zwitterion - Amine - Carbonyl group - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as nitrobenzenes. These are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro 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: 386.400 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 8
• Exact Mass: 386.184 Da
• Monoisotopic Mass: 386.184 Da
• Topological Polar Surface Area: 95.600 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 500.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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