(S)-1-Boc-4-oxopiperidine-2-carboxylic acid - ≥95% , CAS No.198646-60-5

CAS: 198646-60-5 Cat. No.: I135786 Molecular Weight: 243.26 EC Number: 695-393-4

GRADE & PURITY ≥95%

Synonyms

SCHEMBL4547486 | (S)-1-(tert-butoxycarbonyl)-4-oxopiperidine-2-carboxylic acid | AMY34387 | A4352 | 1,2-PIPERIDINEDICARBOXYLIC ACID, 4-OXO-, 1-(1,1-DIMETHYLETHYL) ESTER, (2S)- | GPBCBXYUAJQMQM-QMMMGPOBSA-N | (S)-1-N-Boc-4-oxo-piperidine-2-carboxylic acid

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

SCHEMBL4547486 | (S)-1-(tert-butoxycarbonyl)-4-oxopiperidine-2-carboxylic acid | AMY34387 | A4352 | 1, 2-PIPERIDINEDICARBOXYLIC ACID, 4-OXO-, 1-(1, 1-DIMETHYLETHYL) ESTER, (2S)- | GPBCBXYUAJQMQM-QMMMGPOBSA-N | (S)-1-N-Boc-4-oxo-piperidine-2-carboxylic acid

Specifications & Purity

≥95%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 504765649
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504765649
• Canonical Smiles: CC(C)(C)OC(=O)N1CCC(=O)CC1C(=O)O
• IUPAC Name: (2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxopiperidine-2-carboxylic acid
• InChIKey: GPBCBXYUAJQMQM-QMMMGPOBSA-N
• INCHI: 1S/C11H17NO5/c1-11(2,3)17-10(16)12-5-4-7(13)6-8(12)9(14)15/h8H,4-6H2,1-3H3,(H,14,15)/t8-/m0/s1
• Isomeric SMILES: CC(C)(C)OC(=O)N1CCC(=O)C[C@H]1C(=O)O
• WGK Germany: 3
• Molecular Weight: 243.26
• Reaxy-Rn: 11416740
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=11416740&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives
• Direct Parent: Alpha amino acids and derivatives
• Alternative Parents: Piperidinecarboxylic acids Piperidinones Carbamate esters Cyclic ketones Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Alpha-amino acid or derivatives - Piperidinecarboxylic acid - Piperidinone - Piperidine - Carbamic acid ester - Ketone - Cyclic ketone - Azacycle - Monocarboxylic acid or derivatives - Carboxylic acid - Organoheterocyclic compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Carbonyl group - Organic nitrogen compound - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.
• 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

• Solubility: Soluble (12 g/L) (25°C)
• Sensitivity: Air & Moisture Sensitive
• Specific Rotation[α]: [α]22/D -18.5°, c = 1 in chloroform
• Melt Point(°C): 121-125 °C
• Molecular Weight: 243.260 g/mol
• XLogP3: 0.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 243.111 Da
• Monoisotopic Mass: 243.111 Da
• Topological Polar Surface Area: 83.900 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 344.000
• 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