3-(N-tert-Butoxycarbonyl-N-methylamino)pyrrolidine - ≥96%(GC) , CAS No.172478-00-1

CAS: 172478-00-1 Cat. No.: T140208 Molecular Weight: 200.28 EC Number: 672-070-6 PubChem CID: 2761404

GRADE & PURITY ≥96%(GC)

Synonyms

3-(N-Boc-N-methylamino)pyrrolidine | 3-(n-boc-n-methyl-amino)pyrrolidine | 3-[tert-butoxycarbonyl(methyl)amino]pyrrolidine | Methyl-pyrrolidin-3-yl-carbamic acid tert-butyl ester | methylpyrrolidin-3-yl-carbamic acid tert-butyl ester | SY004179 | 3-(N-ter

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

3-(N-Boc-N-methylamino)pyrrolidine | 3-(n-boc-n-methyl-amino)pyrrolidine | 3-[tert-butoxycarbonyl(methyl)amino]pyrrolidine | Methyl-pyrrolidin-3-yl-carbamic acid tert-butyl ester | methylpyrrolidin-3-yl-carbamic acid tert-butyl ester | SY004179 | 3-(N-ter

Specifications & Purity

≥96%(GC)

Storage

Room temperature

Shipped In

Normal

Purity

≥96%(GC)

Names and Identifiers

• Pubchem Sid: 488193204
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488193204
• Canonical Smiles: CC(C)(C)OC(=O)N(C)C1CCNC1
• IUPAC Name: tert-butyl N-methyl-N-pyrrolidin-3-ylcarbamate
• InChIKey: XYKYUXYNQDXZTD-UHFFFAOYSA-N
• INCHI: 1S/C10H20N2O2/c1-10(2,3)14-9(13)12(4)8-5-6-11-7-8/h8,11H,5-7H2,1-4H3
• Isomeric SMILES: CC(C)(C)OC(=O)N(C)C1CCNC1
• PubChem CID: 2761404
• Molecular Weight: 200.28
• Reaxy-Rn: 4247899

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyrrolidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyrrolidines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrrolidines
• Alternative Parents: Carbamate esters Organic carbonic acids and derivatives Dialkylamines Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Pyrrolidine - Carbamic acid ester - Carbonic acid derivative - Secondary aliphatic amine - Secondary amine - Azacycle - Organopnictogen compound - Amine - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyrrolidines. These are compounds containing a pyrrolidine ring, which is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four 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

Associated Targets(non-human)

Pseudomonas aeruginosa (123386 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Refractive Index: 1.4680-1.4710
• Flash Point(°C): 116 °C
• Boil Point(°C): 96℃/2.3mmHg
• Molecular Weight: 200.280 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 200.152 Da
• Monoisotopic Mass: 200.152 Da
• Topological Polar Surface Area: 41.600 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 211.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1