ethyl 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-fluoropiperidine-3-carboxylate

C17H22FNO4 — CID 25176285

IUPACethyl 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-fluoropiperidine-3-carboxylate
SMILESCCOC(=O)C1(F)CCCN(CC2COc3ccccc3O2)C1
InChIInChI=1S/C17H22FNO4/c1-2-21-16(20)17(18)8-5-9-19(12-17)10-13-11-22-14-6-3-4-7-15(14)23-13/h3-4,6-7,13H,2,5,8-12H2,1H3
InChIKeyCAIXXFPKZBAXQL-UHFFFAOYSA-N
MW323.36 g/mol
LogP2.19
Rot. Bonds4

About ethyl 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-fluoropiperidine-3-carboxylate

ethyl 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-fluoropiperidine-3-carboxylate (PubChem CID 25176285) has the molecular formula C17H22FNO4 and a molecular weight of 323.36 g/mol. Its IUPAC name is ethyl 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-fluoropiperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-fluoropiperidine-3-carboxylate
PubChem CID25176285
Molecular FormulaC17H22FNO4
Molecular Weight323.36 g/mol
Exact Mass323.15
IUPAC Nameethyl 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-fluoropiperidine-3-carboxylate
SMILESCCOC(=O)C1(F)CCCN(CC2COc3ccccc3O2)C1
InChIInChI=1S/C17H22FNO4/c1-2-21-16(20)17(18)8-5-9-19(12-17)10-13-11-22-14-6-3-4-7-15(14)23-13/h3-4,6-7,13H,2,5,8-12H2,1H3
InChIKeyCAIXXFPKZBAXQL-UHFFFAOYSA-N
XLogP2.19
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.36
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

lithium (3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-methylpiperidine-3-carboxylate
CID 66727429
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]-3-(2-fluoroethoxymethyl)-3-methylpiperidine;hydrochloride
CID 87126631
2-[[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-methylpiperidin-3-yl]methoxy]ethanol
CID 66726872
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidine
CID 6040
1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidine;hydrochloride
CID 15559215
1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidine;hydrochloride
CID 15559214
N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-methylpiperidin-4-yl]-N-methylacetamide
CID 121418596
2-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperazin-1-yl]ethyl acetate
CID 3040911
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N,4-dimethylpiperidine-4-carboxamide
CID 121418421
N-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-methylpiperidin-4-yl]cyclopropanecarboxamide
CID 121418475
11-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-7-methyl-3,7,11-triazaspiro[5.6]dodecane;dihydrochloride
CID 154903005

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-fluoropiperidine-3-carboxylate?
The IUPAC name of ethyl 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-fluoropiperidine-3-carboxylate (CID 25176285) is ethyl 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-fluoropiperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-fluoropiperidine-3-carboxylate?
The canonical SMILES for ethyl 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-fluoropiperidine-3-carboxylate is CCOC(=O)C1(F)CCCN(CC2COc3ccccc3O2)C1.
What is the InChIKey of ethyl 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-fluoropiperidine-3-carboxylate?
The InChIKey is CAIXXFPKZBAXQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FNO4/c1-2-21-16(20)17(18)8-5-9-19(12-17)10-13-11-22-14-6-3-4-7-15(14)23-13/h3-4,6-7,13H,2,5,8-12H2,1H3.
What are the key properties of ethyl 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-fluoropiperidine-3-carboxylate?
ethyl 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-fluoropiperidine-3-carboxylate has a molecular weight of 323.36 g/mol, XLogP of 2.19, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-fluoropiperidine-3-carboxylate is sourced from PubChem (CID 25176285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).