ethyl cis-2-[4-(tert-butoxycarbonylamino)phenyl]piperidine-3-carboxylate - ≥97% , CAS No.1231732-20-9

CAS: 1231732-20-9 Cat. No.: E637486 Molecular Weight: 348.44 PubChem CID: 59376099

GRADE & PURITY ≥97%

Synonyms

1231732-20-9 | 1257871-36-5 | (2R,3S)-ethyl 2-(4-((tert-butoxycarbonyl)amino)phenyl)piperidine-3-carboxylate | ethyl (2R,3S)-2-(4-((tert-butoxycarbonyl)amino)phenyl)piperidine-3-carboxylate | Ethyl (2R,3S)-2-(4-{[(tert-butoxy)carbonyl]amino}phenyl)piperid

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

1231732-20-9 | 1257871-36-5 | (2R, 3S)-ethyl 2-(4-((tert-butoxycarbonyl)amino)phenyl)piperidine-3-carboxylate | ethyl (2R, 3S)-2-(4-((tert-butoxycarbonyl)amino)phenyl)piperidine-3-carboxylate | Ethyl (2R, 3S)-2-(4-{[(tert-butoxy)carbonyl]amino}phenyl)piperid

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CCOC(=O)C1CCCNC1C2=CC=C(C=C2)NC(=O)OC(C)(C)C
• IUPAC Name: ethyl (2R,3S)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]piperidine-3-carboxylate
• InChIKey: LHPXBYPQNSPNGL-HOTGVXAUSA-N
• INCHI: 1S/C19H28N2O4/c1-5-24-17(22)15-7-6-12-20-16(15)13-8-10-14(11-9-13)21-18(23)25-19(2,3)4/h8-11,15-16,20H,5-7,12H2,1-4H3,(H,21,23)/t15-,16-/m0/s1
• Isomeric SMILES: CCOC(=O)[C@H]1CCCN[C@H]1C2=CC=C(C=C2)NC(=O)OC(C)(C)C
• PubChem CID: 59376099
• Molecular Weight: 348.44

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Piperidines
      • Subclass Phenylpiperidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Piperidines
• Subclass: Phenylpiperidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpiperidines
• Alternative Parents: Phenylcarbamic acid esters Piperidinecarboxylic acids Aralkylamines Carbamate esters Carboxylic acid esters Monocarboxylic acids and derivatives Dialkylamines Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpiperidine - Phenylcarbamic acid ester - Piperidinecarboxylic acid - Aralkylamine - Monocyclic benzene moiety - Benzenoid - Carbamic acid ester - Amino acid or derivatives - Carboxylic acid ester - Azacycle - Secondary amine - Carboxylic acid derivative - Secondary aliphatic amine - Monocarboxylic acid or derivatives - Organic oxide - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Organic oxygen compound - Carbonyl group - Amine - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpiperidines. These are compounds containing a phenylpiperidine skeleton, which consists of a piperidine bound to a phenyl 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: 348.400 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 7
• Exact Mass: 348.205 Da
• Monoisotopic Mass: 348.205 Da
• Topological Polar Surface Area: 76.700 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 453.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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