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Butylcarbamic acid 1-(1,1-diethyl-2-propynyl)-3-azetidinyl ester hydrochloride

PubChem CID
43445
Structure
Butylcarbamic acid 1-(1,1-diethyl-2-propynyl)-3-azetidinyl ester hydrochloride_small.png
Butylcarbamic acid 1-(1,1-diethyl-2-propynyl)-3-azetidinyl ester hydrochloride_3D_Structure.png
Molecular Formula
Synonyms
  • 60752-80-9
  • Butylcarbamic acid 1-(1,1-diethyl-2-propynyl)-3-azetidinyl ester hydrochloride
  • Carbamic acid, butyl-, 1-(1,1-diethyl-2-propynyl)-3-azetidinyl ester, monohydrochloride
Molecular Weight
302.84 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2005-08-08
  • Modify:
    2025-01-18

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Butylcarbamic acid 1-(1,1-diethyl-2-propynyl)-3-azetidinyl ester hydrochloride.png

1.2 3D Conformer

3D Conformer of Parent

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

[1-(3-ethylpent-1-yn-3-yl)azetidin-1-ium-3-yl] N-butylcarbamate;chloride
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

InChI=1S/C15H26N2O2.ClH/c1-5-9-10-16-14(18)19-13-11-17(12-13)15(6-2,7-3)8-4;/h2,13H,5,7-12H2,1,3-4H3,(H,16,18);1H
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

OJCPMKXOTSVJRO-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.4 SMILES

CCCCNC(=O)OC1C[NH+](C1)C(CC)(CC)C#C.[Cl-]
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C15H27ClN2O2
Computed by PubChem 2.2 (PubChem release 2021.10.14)

2.3 Other Identifiers

2.3.1 CAS

60752-80-9

2.3.2 Wikidata

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
302.84 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
9
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
302.1761058 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
302.1761058 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
42.8 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
20
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
335
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
2
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)

5 Chemical Vendors

6 Toxicity

6.1 Toxicological Information

6.1.1 Acute Effects

7 Literature

7.1 Consolidated References

8 Classification

8.1 ChemIDplus

9 Information Sources

  1. ChemIDplus
    Carbamic acid, butyl-, 1-(1,1-diethyl-2-propynyl)-3-azetidinyl ester, monohydrochloride
    https://pubchem.ncbi.nlm.nih.gov/substance/?source=chemidplus&sourceid=0060752809
    ChemIDplus Chemical Information Classification
    https://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
  2. Wikidata
    1-(3-Ethylpent-1-yn-3-yl)azetidin-3-yl hydrogen butylcarbonimidate--hydrogen chloride (1/1)
    https://www.wikidata.org/wiki/Q82961041
  3. PubChem
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