(R)-tert-Butyl 3-(4-nitrophenoxy)pyrrolidine-1-carboxylate - ≥95% , CAS No.1233860-29-1

CAS: 1233860-29-1 Cat. No.: R1259194 Molecular Weight: 308.334 PubChem CID: 53255708

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC(C)(C)OC(=O)N1CCC(C1)OC2=CC=C(C=C2)[N+](=O)[O-]
• IUPAC Name: tert-butyl (3R)-3-(4-nitrophenoxy)pyrrolidine-1-carboxylate
• InChIKey: SGQPXIZHVCLLRP-CYBMUJFWSA-N
• INCHI: 1S/C15H20N2O5/c1-15(2,3)22-14(18)16-9-8-13(10-16)21-12-6-4-11(5-7-12)17(19)20/h4-7,13H,8-10H2,1-3H3/t13-/m1/s1
• Isomeric SMILES: CC(C)(C)OC(=O)N1CC[C@H](C1)OC2=CC=C(C=C2)[N+](=O)[O-]
• PubChem CID: 53255708
• Molecular Weight: 308.334

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: Nitrophenyl ethers
• Alternative Parents: Pyrrolidine carboxylic acids Phenoxy compounds Phenol ethers Nitroaromatic compounds Alkyl aryl ethers Carbamate esters Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Organic oxoazanium compounds Organonitrogen compounds Hydrocarbon derivatives Carbonyl compounds Organic oxides Organopnictogen compounds Organic salts Organic cations
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Nitrophenyl ether - Phenoxy compound - Nitroaromatic compound - Phenol ether - Pyrrolidine carboxylic acid or derivatives - Pyrrolidine carboxylic acid - Alkyl aryl ether - Pyrrolidine - Carbamic acid ester - C-nitro compound - Organic nitro compound - Organoheterocyclic compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Azacycle - Organic oxoazanium - Ether - Organic nitrogen compound - Carbonyl group - Organic salt - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic cation - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as nitrophenyl ethers. These are aromatic compounds containing a nitrobenzene moiety that carries an ether group on the benzene ring.
• 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: 308.330 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 308.137 Da
• Monoisotopic Mass: 308.137 Da
• Topological Polar Surface Area: 84.600 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 407.000
• 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