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ethyl cis-2-[4-(tert-butoxycarbonylamino)phenyl]piperidine-3-carboxylate - 97%, high purity , CAS No.1231732-20-9
Basic Description
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%
Shipped In
Normal
Taxonomic Classification
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.
Names and Identifiers
IUPAC Name
ethyl (2R,3S)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]piperidine-3-carboxylate
INCHI
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
InChIKey
LHPXBYPQNSPNGL-HOTGVXAUSA-N
Smiles
CCOC(=O)C1CCCNC1C2=CC=C(C=C2)NC(=O)OC(C)(C)C
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
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
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
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