(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(2-fluoroethoxymethyl)-3-methylpiperidine;hydrochloride

C18H27ClFNO3 — CID 87126631

IUPAC(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(2-fluoroethoxymethyl)-3-methylpiperidine;hydrochloride
SMILESC[C@]1(COCCF)CCCN(C[C@H]2COc3ccccc3O2)C1.Cl
InChIInChI=1S/C18H26FNO3.ClH/c1-18(14-21-10-8-19)7-4-9-20(13-18)11-15-12-22-16-5-2-3-6-17(16)23-15;/h2-3,5-6,15H,4,7-14H2,1H3;1H/t15-,18-;/m0./s1
InChIKeyRVOOYOSUTOMJSB-NKGQWRHHSA-N
MW359.87 g/mol
LogP3.34
Rot. Bonds6

About (3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(2-fluoroethoxymethyl)-3-methylpiperidine;hydrochloride

(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(2-fluoroethoxymethyl)-3-methylpiperidine;hydrochloride (PubChem CID 87126631) has the molecular formula C18H27ClFNO3 and a molecular weight of 359.87 g/mol. Its IUPAC name is (3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(2-fluoroethoxymethyl)-3-methylpiperidine;hydrochloride.

Molecular Properties

Compound Name(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(2-fluoroethoxymethyl)-3-methylpiperidine;hydrochloride
PubChem CID87126631
Molecular FormulaC18H27ClFNO3
Molecular Weight359.87 g/mol
Exact Mass359.17
IUPAC Name(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(2-fluoroethoxymethyl)-3-methylpiperidine;hydrochloride
SMILESC[C@]1(COCCF)CCCN(C[C@H]2COc3ccccc3O2)C1.Cl
InChIInChI=1S/C18H26FNO3.ClH/c1-18(14-21-10-8-19)7-4-9-20(13-18)11-15-12-22-16-5-2-3-6-17(16)23-15;/h2-3,5-6,15H,4,7-14H2,1H3;1H/t15-,18-;/m0./s1
InChIKeyRVOOYOSUTOMJSB-NKGQWRHHSA-N
XLogP3.34
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.87
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-methylpiperidin-3-yl]methoxy]ethanol
CID 66726872
1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidine;hydrochloride
CID 15559214
1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidine;hydrochloride
CID 15559215
lithium (3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-methylpiperidine-3-carboxylate
CID 66727429
ethyl 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-fluoropiperidine-3-carboxylate
CID 25176285
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidine
CID 6040
11-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-7-methyl-3,7,11-triazaspiro[5.6]dodecane;dihydrochloride
CID 154903005
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-propylpiperazine;dihydrochloride
CID 52997126
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-methylpiperidine-4-carboxamide
CID 175893248
(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N,N-dimethylpiperidin-3-amine
CID 159117101
(3R)-1-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-3-methyl-3-phenylpyrrolidin-2-one
CID 138621454
N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-methylpiperidin-4-yl]-N-methylacetamide
CID 121418596

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(2-fluoroethoxymethyl)-3-methylpiperidine;hydrochloride?
The IUPAC name of (3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(2-fluoroethoxymethyl)-3-methylpiperidine;hydrochloride (CID 87126631) is (3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(2-fluoroethoxymethyl)-3-methylpiperidine;hydrochloride.
What is the SMILES notation for (3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(2-fluoroethoxymethyl)-3-methylpiperidine;hydrochloride?
The canonical SMILES for (3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(2-fluoroethoxymethyl)-3-methylpiperidine;hydrochloride is C[C@]1(COCCF)CCCN(C[C@H]2COc3ccccc3O2)C1.Cl.
What is the InChIKey of (3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(2-fluoroethoxymethyl)-3-methylpiperidine;hydrochloride?
The InChIKey is RVOOYOSUTOMJSB-NKGQWRHHSA-N. The full InChI is InChI=1S/C18H26FNO3.ClH/c1-18(14-21-10-8-19)7-4-9-20(13-18)11-15-12-22-16-5-2-3-6-17(16)23-15;/h2-3,5-6,15H,4,7-14H2,1H3;1H/t15-,18-;/m0./s1.
What are the key properties of (3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(2-fluoroethoxymethyl)-3-methylpiperidine;hydrochloride?
(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(2-fluoroethoxymethyl)-3-methylpiperidine;hydrochloride has a molecular weight of 359.87 g/mol, XLogP of 3.34, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(2-fluoroethoxymethyl)-3-methylpiperidine;hydrochloride is sourced from PubChem (CID 87126631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).