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

C12H22FN2+ — CID 174149273

IUPAC(4S)-3-fluoro-4-methyl-1-(1-methylpiperidin-4-yl)-1-azoniabicyclo[2.2.0]hexane
SMILESCN1CCC([N+]23CC[C@@]2(C)C(F)C3)CC1
InChIInChI=1S/C12H22FN2/c1-12-5-8-15(12,9-11(12)13)10-3-6-14(2)7-4-10/h10-11H,3-9H2,1-2H3/q+1/t11?,12-,15?/m0/s1
InChIKeyJCOKVRMMKINBNH-AVERBVTBSA-N
MW213.32 g/mol
LogP1.41
Rot. Bonds1

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

(4S)-3-fluoro-4-methyl-1-(1-methylpiperidin-4-yl)-1-azoniabicyclo[2.2.0]hexane (PubChem CID 174149273) has the molecular formula C12H22FN2+ and a molecular weight of 213.32 g/mol. Its IUPAC name is (4S)-3-fluoro-4-methyl-1-(1-methylpiperidin-4-yl)-1-azoniabicyclo[2.2.0]hexane.

Molecular Properties

Compound Name(4S)-3-fluoro-4-methyl-1-(1-methylpiperidin-4-yl)-1-azoniabicyclo[2.2.0]hexane
PubChem CID174149273
Molecular FormulaC12H22FN2+
Molecular Weight213.32 g/mol
Exact Mass213.18
IUPAC Name(4S)-3-fluoro-4-methyl-1-(1-methylpiperidin-4-yl)-1-azoniabicyclo[2.2.0]hexane
SMILESCN1CCC([N+]23CC[C@@]2(C)C(F)C3)CC1
InChIInChI=1S/C12H22FN2/c1-12-5-8-15(12,9-11(12)13)10-3-6-14(2)7-4-10/h10-11H,3-9H2,1-2H3/q+1/t11?,12-,15?/m0/s1
InChIKeyJCOKVRMMKINBNH-AVERBVTBSA-N
XLogP1.41
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.32
LogP ≤ 51.41
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-methylpiperidin-4-yl)-1-azoniabicyclo[2.2.0]hexane?
The IUPAC name of (4S)-3-fluoro-4-methyl-1-(1-methylpiperidin-4-yl)-1-azoniabicyclo[2.2.0]hexane (CID 174149273) is (4S)-3-fluoro-4-methyl-1-(1-methylpiperidin-4-yl)-1-azoniabicyclo[2.2.0]hexane.
What is the SMILES notation for (4S)-3-fluoro-4-methyl-1-(1-methylpiperidin-4-yl)-1-azoniabicyclo[2.2.0]hexane?
The canonical SMILES for (4S)-3-fluoro-4-methyl-1-(1-methylpiperidin-4-yl)-1-azoniabicyclo[2.2.0]hexane is CN1CCC([N+]23CC[C@@]2(C)C(F)C3)CC1.
What is the InChIKey of (4S)-3-fluoro-4-methyl-1-(1-methylpiperidin-4-yl)-1-azoniabicyclo[2.2.0]hexane?
The InChIKey is JCOKVRMMKINBNH-AVERBVTBSA-N. The full InChI is InChI=1S/C12H22FN2/c1-12-5-8-15(12,9-11(12)13)10-3-6-14(2)7-4-10/h10-11H,3-9H2,1-2H3/q+1/t11?,12-,15?/m0/s1.
What are the key properties of (4S)-3-fluoro-4-methyl-1-(1-methylpiperidin-4-yl)-1-azoniabicyclo[2.2.0]hexane?
(4S)-3-fluoro-4-methyl-1-(1-methylpiperidin-4-yl)-1-azoniabicyclo[2.2.0]hexane has a molecular weight of 213.32 g/mol, XLogP of 1.41, 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-methylpiperidin-4-yl)-1-azoniabicyclo[2.2.0]hexane is sourced from PubChem (CID 174149273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).