cis-tert-butyl 3-hydroxycyclobutylcarbamate - ≥97% , CAS No.389890-43-1

CAS: 389890-43-1 Cat. No.: C176353 Molecular Weight: 187.239 EC Number: 832-882-5

GRADE & PURITY ≥97%

Synonyms

MFCD11501030 | tert-Butyl cis-3-hydroxycyclobutylcarbamate | 2-(3-pyridyl)-1-hydroxyethane-1,1-bisphosphonic acid | N-Boc-3-aminocyclobutanol | SCHEMBL131490 | SCHEMBL1707598 | SCHEMBL18792637 | SY047744 | tert-butyl ((1r,3r)-3-hydroxycyclobutyl)carbamate

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

MFCD11501030 | tert-Butyl cis-3-hydroxycyclobutylcarbamate | 2-(3-pyridyl)-1-hydroxyethane-1, 1-bisphosphonic acid | N-Boc-3-aminocyclobutanol | SCHEMBL131490 | SCHEMBL1707598 | SCHEMBL18792637 | SY047744 | tert-butyl ((1r, 3r)-3-hydroxycyclobutyl)carbamate

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 488200183
• Canonical Smiles: CC(C)(C)OC(=O)NC1CC(C1)O
• IUPAC Name: tert-butyl N-(3-hydroxycyclobutyl)carbamate
• InChIKey: WSUMHFNEPOYLJM-UHFFFAOYSA-N
• INCHI: 1S/C9H17NO3/c1-9(2,3)13-8(12)10-6-4-7(11)5-6/h6-7,11H,4-5H2,1-3H3,(H,10,12)
• Isomeric SMILES: CC(C)(C)OC(=O)NC1CC(C1)O
• Molecular Weight: 187.239
• Reaxy-Rn: 14194347
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=14194347&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 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: Secondary alcohols Organic carbonic acids and derivatives Cyclic alcohols and derivatives Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic homomonocyclic compounds
• Substituents: Carbamic acid ester - Secondary alcohol - Carbonic acid derivative - Cyclobutanol - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Alcohol - Aliphatic homomonocyclic 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: 187.240 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 187.121 Da
• Monoisotopic Mass: 187.121 Da
• Topological Polar Surface Area: 58.600 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 192.000
• 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