3-(1-cyclohexylazetidin-1-ium-1-yl)-2-methylprop-2-enoic acid

C13H22NO2+ — CID 57311397

IUPAC3-(1-cyclohexylazetidin-1-ium-1-yl)-2-methylprop-2-enoic acid
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/p+1
InChIKeyDMBDZKCCOOJDCC-UHFFFAOYSA-O
MW224.32 g/mol
LogP2.53
Rot. Bonds3

About 3-(1-cyclohexylazetidin-1-ium-1-yl)-2-methylprop-2-enoic acid

3-(1-cyclohexylazetidin-1-ium-1-yl)-2-methylprop-2-enoic acid (PubChem CID 57311397) has the molecular formula C13H22NO2+ and a molecular weight of 224.32 g/mol. Its IUPAC name is 3-(1-cyclohexylazetidin-1-ium-1-yl)-2-methylprop-2-enoic acid.

Molecular Properties

Compound Name3-(1-cyclohexylazetidin-1-ium-1-yl)-2-methylprop-2-enoic acid
PubChem CID57311397
Molecular FormulaC13H22NO2+
Molecular Weight224.32 g/mol
Exact Mass224.16
IUPAC Name3-(1-cyclohexylazetidin-1-ium-1-yl)-2-methylprop-2-enoic acid
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/p+1
InChIKeyDMBDZKCCOOJDCC-UHFFFAOYSA-O
XLogP2.53
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.32
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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)-2-methylprop-2-enoic acid?
The IUPAC name of 3-(1-cyclohexylazetidin-1-ium-1-yl)-2-methylprop-2-enoic acid (CID 57311397) is 3-(1-cyclohexylazetidin-1-ium-1-yl)-2-methylprop-2-enoic acid.
What is the SMILES notation for 3-(1-cyclohexylazetidin-1-ium-1-yl)-2-methylprop-2-enoic acid?
The canonical SMILES for 3-(1-cyclohexylazetidin-1-ium-1-yl)-2-methylprop-2-enoic acid 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-enoic acid?
The InChIKey is DMBDZKCCOOJDCC-UHFFFAOYSA-O. 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/p+1.
What are the key properties of 3-(1-cyclohexylazetidin-1-ium-1-yl)-2-methylprop-2-enoic acid?
3-(1-cyclohexylazetidin-1-ium-1-yl)-2-methylprop-2-enoic acid has a molecular weight of 224.32 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-cyclohexylazetidin-1-ium-1-yl)-2-methylprop-2-enoic acid is sourced from PubChem (CID 57311397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).