3-(1-cyclohexylazetidin-1-ium-1-yl)prop-2-enoate

C12H19NO2 — CID 67834073

IUPAC3-(1-cyclohexylazetidin-1-ium-1-yl)prop-2-enoate
SMILESO=C([O-])C=C[N+]1(C2CCCCC2)CCC1
InChIInChI=1S/C12H19NO2/c14-12(15)7-10-13(8-4-9-13)11-5-2-1-3-6-11/h7,10-11H,1-6,8-9H2
InChIKeyZFEBXSLXMLTMOJ-UHFFFAOYSA-N
MW209.29 g/mol
LogP0.80
Rot. Bonds3

About 3-(1-cyclohexylazetidin-1-ium-1-yl)prop-2-enoate

3-(1-cyclohexylazetidin-1-ium-1-yl)prop-2-enoate (PubChem CID 67834073) has the molecular formula C12H19NO2 and a molecular weight of 209.29 g/mol. Its IUPAC name is 3-(1-cyclohexylazetidin-1-ium-1-yl)prop-2-enoate.

Molecular Properties

Compound Name3-(1-cyclohexylazetidin-1-ium-1-yl)prop-2-enoate
PubChem CID67834073
Molecular FormulaC12H19NO2
Molecular Weight209.29 g/mol
Exact Mass209.14
IUPAC Name3-(1-cyclohexylazetidin-1-ium-1-yl)prop-2-enoate
SMILESO=C([O-])C=C[N+]1(C2CCCCC2)CCC1
InChIInChI=1S/C12H19NO2/c14-12(15)7-10-13(8-4-9-13)11-5-2-1-3-6-11/h7,10-11H,1-6,8-9H2
InChIKeyZFEBXSLXMLTMOJ-UHFFFAOYSA-N
XLogP0.80
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1-cyclohexylazetidin-1-ium-1-yl)prop-2-enoate?
The IUPAC name of 3-(1-cyclohexylazetidin-1-ium-1-yl)prop-2-enoate (CID 67834073) is 3-(1-cyclohexylazetidin-1-ium-1-yl)prop-2-enoate.
What is the SMILES notation for 3-(1-cyclohexylazetidin-1-ium-1-yl)prop-2-enoate?
The canonical SMILES for 3-(1-cyclohexylazetidin-1-ium-1-yl)prop-2-enoate is O=C([O-])C=C[N+]1(C2CCCCC2)CCC1.
What is the InChIKey of 3-(1-cyclohexylazetidin-1-ium-1-yl)prop-2-enoate?
The InChIKey is ZFEBXSLXMLTMOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2/c14-12(15)7-10-13(8-4-9-13)11-5-2-1-3-6-11/h7,10-11H,1-6,8-9H2.
What are the key properties of 3-(1-cyclohexylazetidin-1-ium-1-yl)prop-2-enoate?
3-(1-cyclohexylazetidin-1-ium-1-yl)prop-2-enoate has a molecular weight of 209.29 g/mol, XLogP of 0.80, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-cyclohexylazetidin-1-ium-1-yl)prop-2-enoate is sourced from PubChem (CID 67834073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).