[1-(3-ethylpent-1-yn-3-yl)azetidin-3-yl] N-ethylcarbamate;hydrochloride

C13H23ClN2O2 — CID 138400242

IUPAC[1-(3-ethylpent-1-yn-3-yl)azetidin-3-yl] N-ethylcarbamate;hydrochloride
SMILESC#CC(CC)(CC)N1CC(OC(=O)NCC)C1.Cl
InChIInChI=1S/C13H22N2O2.ClH/c1-5-13(6-2,7-3)15-9-11(10-15)17-12(16)14-8-4;/h1,11H,6-10H2,2-4H3,(H,14,16);1H
InChIKeyOBXTVYNHDQIKNQ-UHFFFAOYSA-N
MW274.79 g/mol
LogP2.03
Rot. Bonds5

About [1-(3-ethylpent-1-yn-3-yl)azetidin-3-yl] N-ethylcarbamate;hydrochloride

[1-(3-ethylpent-1-yn-3-yl)azetidin-3-yl] N-ethylcarbamate;hydrochloride (PubChem CID 138400242) has the molecular formula C13H23ClN2O2 and a molecular weight of 274.79 g/mol. Its IUPAC name is [1-(3-ethylpent-1-yn-3-yl)azetidin-3-yl] N-ethylcarbamate;hydrochloride.

Molecular Properties

Compound Name[1-(3-ethylpent-1-yn-3-yl)azetidin-3-yl] N-ethylcarbamate;hydrochloride
PubChem CID138400242
Molecular FormulaC13H23ClN2O2
Molecular Weight274.79 g/mol
Exact Mass274.14
IUPAC Name[1-(3-ethylpent-1-yn-3-yl)azetidin-3-yl] N-ethylcarbamate;hydrochloride
SMILESC#CC(CC)(CC)N1CC(OC(=O)NCC)C1.Cl
InChIInChI=1S/C13H22N2O2.ClH/c1-5-13(6-2,7-3)15-9-11(10-15)17-12(16)14-8-4;/h1,11H,6-10H2,2-4H3,(H,14,16);1H
InChIKeyOBXTVYNHDQIKNQ-UHFFFAOYSA-N
XLogP2.03
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.79
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-(3-ethylpent-1-yn-3-yl)azetidin-3-yl] N-ethylcarbamate;hydrochloride?
The IUPAC name of [1-(3-ethylpent-1-yn-3-yl)azetidin-3-yl] N-ethylcarbamate;hydrochloride (CID 138400242) is [1-(3-ethylpent-1-yn-3-yl)azetidin-3-yl] N-ethylcarbamate;hydrochloride.
What is the SMILES notation for [1-(3-ethylpent-1-yn-3-yl)azetidin-3-yl] N-ethylcarbamate;hydrochloride?
The canonical SMILES for [1-(3-ethylpent-1-yn-3-yl)azetidin-3-yl] N-ethylcarbamate;hydrochloride is C#CC(CC)(CC)N1CC(OC(=O)NCC)C1.Cl.
What is the InChIKey of [1-(3-ethylpent-1-yn-3-yl)azetidin-3-yl] N-ethylcarbamate;hydrochloride?
The InChIKey is OBXTVYNHDQIKNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2.ClH/c1-5-13(6-2,7-3)15-9-11(10-15)17-12(16)14-8-4;/h1,11H,6-10H2,2-4H3,(H,14,16);1H.
What are the key properties of [1-(3-ethylpent-1-yn-3-yl)azetidin-3-yl] N-ethylcarbamate;hydrochloride?
[1-(3-ethylpent-1-yn-3-yl)azetidin-3-yl] N-ethylcarbamate;hydrochloride has a molecular weight of 274.79 g/mol, XLogP of 2.03, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-ethylpent-1-yn-3-yl)azetidin-3-yl] N-ethylcarbamate;hydrochloride is sourced from PubChem (CID 138400242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).