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

C13H22NO2+ — CID 23170578

IUPAC(1-cyclohexylazetidin-1-ium-1-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)O[N+]1(C2CCCCC2)CCC1
InChIInChI=1S/C13H22NO2/c1-11(2)13(15)16-14(9-6-10-14)12-7-4-3-5-8-12/h12H,1,3-10H2,2H3/q+1
InChIKeyZSEMHUIBXKNREL-UHFFFAOYSA-N
MW224.32 g/mol
LogP2.57
Rot. Bonds3

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

(1-cyclohexylazetidin-1-ium-1-yl) 2-methylprop-2-enoate (PubChem CID 23170578) has the molecular formula C13H22NO2+ and a molecular weight of 224.32 g/mol. Its IUPAC name is (1-cyclohexylazetidin-1-ium-1-yl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name(1-cyclohexylazetidin-1-ium-1-yl) 2-methylprop-2-enoate
PubChem CID23170578
Molecular FormulaC13H22NO2+
Molecular Weight224.32 g/mol
Exact Mass224.16
IUPAC Name(1-cyclohexylazetidin-1-ium-1-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)O[N+]1(C2CCCCC2)CCC1
InChIInChI=1S/C13H22NO2/c1-11(2)13(15)16-14(9-6-10-14)12-7-4-3-5-8-12/h12H,1,3-10H2,2H3/q+1
InChIKeyZSEMHUIBXKNREL-UHFFFAOYSA-N
XLogP2.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.32
LogP ≤ 52.57
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 (1-cyclohexylazetidin-1-ium-1-yl) 2-methylprop-2-enoate?
The IUPAC name of (1-cyclohexylazetidin-1-ium-1-yl) 2-methylprop-2-enoate (CID 23170578) is (1-cyclohexylazetidin-1-ium-1-yl) 2-methylprop-2-enoate.
What is the SMILES notation for (1-cyclohexylazetidin-1-ium-1-yl) 2-methylprop-2-enoate?
The canonical SMILES for (1-cyclohexylazetidin-1-ium-1-yl) 2-methylprop-2-enoate is C=C(C)C(=O)O[N+]1(C2CCCCC2)CCC1.
What is the InChIKey of (1-cyclohexylazetidin-1-ium-1-yl) 2-methylprop-2-enoate?
The InChIKey is ZSEMHUIBXKNREL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22NO2/c1-11(2)13(15)16-14(9-6-10-14)12-7-4-3-5-8-12/h12H,1,3-10H2,2H3/q+1.
What are the key properties of (1-cyclohexylazetidin-1-ium-1-yl) 2-methylprop-2-enoate?
(1-cyclohexylazetidin-1-ium-1-yl) 2-methylprop-2-enoate has a molecular weight of 224.32 g/mol, XLogP of 2.57, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-cyclohexylazetidin-1-ium-1-yl) 2-methylprop-2-enoate is sourced from PubChem (CID 23170578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).