(4S)-3-fluoro-4-methyl-1-(1-methylazetidin-3-yl)-1-azoniabicyclo[2.2.0]hexane

C10H18FN2+ — CID 170373548

IUPAC(4S)-3-fluoro-4-methyl-1-(1-methylazetidin-3-yl)-1-azoniabicyclo[2.2.0]hexane
SMILESCN1CC([N+]23CC[C@@]2(C)C(F)C3)C1
InChIInChI=1S/C10H18FN2/c1-10-3-4-13(10,7-9(10)11)8-5-12(2)6-8/h8-9H,3-7H2,1-2H3/q+1/t9?,10-,13?/m0/s1
InChIKeyRQLPUBVQZQCYND-QUNCOHTASA-N
MW185.27 g/mol
LogP0.63
Rot. Bonds1

About (4S)-3-fluoro-4-methyl-1-(1-methylazetidin-3-yl)-1-azoniabicyclo[2.2.0]hexane

(4S)-3-fluoro-4-methyl-1-(1-methylazetidin-3-yl)-1-azoniabicyclo[2.2.0]hexane (PubChem CID 170373548) has the molecular formula C10H18FN2+ and a molecular weight of 185.27 g/mol. Its IUPAC name is (4S)-3-fluoro-4-methyl-1-(1-methylazetidin-3-yl)-1-azoniabicyclo[2.2.0]hexane.

Molecular Properties

Compound Name(4S)-3-fluoro-4-methyl-1-(1-methylazetidin-3-yl)-1-azoniabicyclo[2.2.0]hexane
PubChem CID170373548
Molecular FormulaC10H18FN2+
Molecular Weight185.27 g/mol
Exact Mass185.14
IUPAC Name(4S)-3-fluoro-4-methyl-1-(1-methylazetidin-3-yl)-1-azoniabicyclo[2.2.0]hexane
SMILESCN1CC([N+]23CC[C@@]2(C)C(F)C3)C1
InChIInChI=1S/C10H18FN2/c1-10-3-4-13(10,7-9(10)11)8-5-12(2)6-8/h8-9H,3-7H2,1-2H3/q+1/t9?,10-,13?/m0/s1
InChIKeyRQLPUBVQZQCYND-QUNCOHTASA-N
XLogP0.63
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.27
LogP ≤ 50.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S)-3-fluoro-4-methyl-1-(1-methylazetidin-3-yl)-1-azoniabicyclo[2.2.0]hexane?
The IUPAC name of (4S)-3-fluoro-4-methyl-1-(1-methylazetidin-3-yl)-1-azoniabicyclo[2.2.0]hexane (CID 170373548) is (4S)-3-fluoro-4-methyl-1-(1-methylazetidin-3-yl)-1-azoniabicyclo[2.2.0]hexane.
What is the SMILES notation for (4S)-3-fluoro-4-methyl-1-(1-methylazetidin-3-yl)-1-azoniabicyclo[2.2.0]hexane?
The canonical SMILES for (4S)-3-fluoro-4-methyl-1-(1-methylazetidin-3-yl)-1-azoniabicyclo[2.2.0]hexane is CN1CC([N+]23CC[C@@]2(C)C(F)C3)C1.
What is the InChIKey of (4S)-3-fluoro-4-methyl-1-(1-methylazetidin-3-yl)-1-azoniabicyclo[2.2.0]hexane?
The InChIKey is RQLPUBVQZQCYND-QUNCOHTASA-N. The full InChI is InChI=1S/C10H18FN2/c1-10-3-4-13(10,7-9(10)11)8-5-12(2)6-8/h8-9H,3-7H2,1-2H3/q+1/t9?,10-,13?/m0/s1.
What are the key properties of (4S)-3-fluoro-4-methyl-1-(1-methylazetidin-3-yl)-1-azoniabicyclo[2.2.0]hexane?
(4S)-3-fluoro-4-methyl-1-(1-methylazetidin-3-yl)-1-azoniabicyclo[2.2.0]hexane has a molecular weight of 185.27 g/mol, XLogP of 0.63, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-fluoro-4-methyl-1-(1-methylazetidin-3-yl)-1-azoniabicyclo[2.2.0]hexane is sourced from PubChem (CID 170373548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).