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

C13H21NO2 — CID 67832958

IUPAC3-(1-cyclohexylazetidin-1-ium-1-yl)-2-methylprop-2-enoate
SMILESCC(=C[N+]1(C2CCCCC2)CCC1)C(=O)[O-]
InChIInChI=1S/C13H21NO2/c1-11(13(15)16)10-14(8-5-9-14)12-6-3-2-4-7-12/h10,12H,2-9H2,1H3
InChIKeyDMBDZKCCOOJDCC-UHFFFAOYSA-N
MW223.32 g/mol
LogP1.19
Rot. Bonds3

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

3-(1-cyclohexylazetidin-1-ium-1-yl)-2-methylprop-2-enoate (PubChem CID 67832958) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is 3-(1-cyclohexylazetidin-1-ium-1-yl)-2-methylprop-2-enoate.

Molecular Properties

Compound Name3-(1-cyclohexylazetidin-1-ium-1-yl)-2-methylprop-2-enoate
PubChem CID67832958
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Name3-(1-cyclohexylazetidin-1-ium-1-yl)-2-methylprop-2-enoate
SMILESCC(=C[N+]1(C2CCCCC2)CCC1)C(=O)[O-]
InChIInChI=1S/C13H21NO2/c1-11(13(15)16)10-14(8-5-9-14)12-6-3-2-4-7-12/h10,12H,2-9H2,1H3
InChIKeyDMBDZKCCOOJDCC-UHFFFAOYSA-N
XLogP1.19
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 51.19
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'}

Analyze 3-(1-cyclohexylazetidin-1-ium-1-yl)-2-methylprop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(1-cyclohexylazetidin-1-ium-1-yl)-2-methylprop-2-enoate?
The IUPAC name of 3-(1-cyclohexylazetidin-1-ium-1-yl)-2-methylprop-2-enoate (CID 67832958) is 3-(1-cyclohexylazetidin-1-ium-1-yl)-2-methylprop-2-enoate.
What is the SMILES notation for 3-(1-cyclohexylazetidin-1-ium-1-yl)-2-methylprop-2-enoate?
The canonical SMILES for 3-(1-cyclohexylazetidin-1-ium-1-yl)-2-methylprop-2-enoate is CC(=C[N+]1(C2CCCCC2)CCC1)C(=O)[O-].
What is the InChIKey of 3-(1-cyclohexylazetidin-1-ium-1-yl)-2-methylprop-2-enoate?
The InChIKey is DMBDZKCCOOJDCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2/c1-11(13(15)16)10-14(8-5-9-14)12-6-3-2-4-7-12/h10,12H,2-9H2,1H3.
What are the key properties of 3-(1-cyclohexylazetidin-1-ium-1-yl)-2-methylprop-2-enoate?
3-(1-cyclohexylazetidin-1-ium-1-yl)-2-methylprop-2-enoate has a molecular weight of 223.32 g/mol, XLogP of 1.19, 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)-2-methylprop-2-enoate is sourced from PubChem (CID 67832958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).