2-(3-{[(tert-butoxy)carbonyl]amino}oxetan-3-yl)acetic acid - ≥97% , CAS No.1221715-78-1

CAS: 1221715-78-1 Cat. No.: T172693 Molecular Weight: 231.248 EC Number: 856-800-2 PubChem CID: 53484289

GRADE & PURITY ≥97%

Synonyms

EN300-816727 | 3-(Boc-amino)oxetane-3-acetic acid | 2-(3-{[(tert-butoxy)carbonyl]amino}oxetan-3-yl)acetic acid | A891197 | AKOS025291243 | AS-41702 | DTXSID40703907 | WYB71578 | 3-Oxetaneacetic acid, 3-[[(1,1-dimethylethoxy)carbonyl]amino]- | MFCD16140246

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

EN300-816727 | 3-(Boc-amino)oxetane-3-acetic acid | 2-(3-{[(tert-butoxy)carbonyl]amino}oxetan-3-yl)acetic acid | A891197 | AKOS025291243 | AS-41702 | DTXSID40703907 | WYB71578 | 3-Oxetaneacetic acid, 3-[[(1, 1-dimethylethoxy)carbonyl]amino]- | MFCD16140246

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC(C)(C)OC(=O)NC1(COC1)CC(=O)O
• IUPAC Name: 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]oxetan-3-yl]acetic acid
• InChIKey: LOZJYPJBCJFSBL-UHFFFAOYSA-N
• INCHI: 1S/C10H17NO5/c1-9(2,3)16-8(14)11-10(4-7(12)13)5-15-6-10/h4-6H2,1-3H3,(H,11,14)(H,12,13)
• Isomeric SMILES: CC(C)(C)OC(=O)NC1(COC1)CC(=O)O
• PubChem CID: 53484289
• Molecular Weight: 231.248

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 Carbamic acids and derivatives
            • Level7 Carbamate esters

• 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 - Carbamic acids and derivatives
• Direct Parent: Carbamate esters
• Alternative Parents: Oxetanes Oxacyclic compounds Monocarboxylic acids and derivatives Dialkyl ethers Carboxylic acids Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Carbamic acid ester - Oxetane - Carboxylic acid - Dialkyl ether - Ether - Monocarboxylic acid or derivatives - Organoheterocyclic compound - Oxacycle - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as carbamate esters. These are compounds containing an ester of carbamic acid with the general structure R2NC(=O)OR' (R' not H). They are esters of carbamic acids.
• 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: 231.250 g/mol
• XLogP3: 0.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 231.111 Da
• Monoisotopic Mass: 231.111 Da
• Topological Polar Surface Area: 84.900 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 290.000
• 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