2-[4-(tert-butoxycarbonylamino)-4-piperidyl]acetic acid - ≥97% , CAS No.1695082-42-8

CAS: 1695082-42-8 Cat. No.: A630199 Molecular Weight: 258.31 EC Number: 818-597-9 PubChem CID: 121553195

GRADE & PURITY ≥97%

Synonyms

4-(Boc-amino)-4-piperidineaceticacid | 2-(4-((tert-butoxycarbonyl)amino)piperidin-4-yl)acetic acid | 2-(4-{[(TERT-BUTOXY)CARBONYL]AMINOPIPERIDIN-4-YL)ACETIC ACID | 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-4-yl]acetic acid | 4-(Boc-amino)-4-pi

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

4-(Boc-amino)-4-piperidineaceticacid | 2-(4-((tert-butoxycarbonyl)amino)piperidin-4-yl)acetic acid | 2-(4-{[(TERT-BUTOXY)CARBONYL]AMINOPIPERIDIN-4-YL)ACETIC ACID | 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-4-yl]acetic acid | 4-(Boc-amino)-4-pi

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC(C)(C)OC(=O)NC1(CCNCC1)CC(=O)O
• IUPAC Name: 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-4-yl]acetic acid
• InChIKey: ACPIGFWOZJZBNC-UHFFFAOYSA-N
• INCHI: 1S/C12H22N2O4/c1-11(2,3)18-10(17)14-12(8-9(15)16)4-6-13-7-5-12/h13H,4-8H2,1-3H3,(H,14,17)(H,15,16)
• Isomeric SMILES: CC(C)(C)OC(=O)NC1(CCNCC1)CC(=O)O
• Alternate CAS: 1695082-42-8
• PubChem CID: 121553195
• Molecular Weight: 258.31

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Piperidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Piperidines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Piperidines
• Alternative Parents: Carbamate esters Organic carbonic acids and derivatives Amino acids Monocarboxylic acids and derivatives Dialkylamines Carboxylic acids Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Piperidine - Carbamic acid ester - Amino acid - Carbonic acid derivative - Amino acid or derivatives - Azacycle - Secondary amine - Monocarboxylic acid or derivatives - Secondary aliphatic amine - Carboxylic acid - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Amine - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as piperidines. These are compounds containing a piperidine ring, which is a saturated aliphatic six-member ring with one nitrogen atom and five carbon atoms.
• 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: 258.310 g/mol
• XLogP3: -1.400
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 258.158 Da
• Monoisotopic Mass: 258.158 Da
• Topological Polar Surface Area: 87.700 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 317.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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