2,3-dihydro-1,4-benzodioxin-6-yl-[(3R)-3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]methanone

C18H25NO5 — CID 97138469

IUPAC2,3-dihydro-1,4-benzodioxin-6-yl-[(3R)-3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]methanone
SMILESCOCC[C@]1(CO)CCCN(C(=O)c2ccc3c(c2)OCCO3)C1
InChIInChI=1S/C18H25NO5/c1-22-8-6-18(13-20)5-2-7-19(12-18)17(21)14-3-4-15-16(11-14)24-10-9-23-15/h3-4,11,20H,2,5-10,12-13H2,1H3/t18-/m1/s1
InChIKeyQBSYJNDLCKXXBO-GOSISDBHSA-N
MW335.40 g/mol
LogP1.71
Rot. Bonds5

About 2,3-dihydro-1,4-benzodioxin-6-yl-[(3R)-3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]methanone

2,3-dihydro-1,4-benzodioxin-6-yl-[(3R)-3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]methanone (PubChem CID 97138469) has the molecular formula C18H25NO5 and a molecular weight of 335.40 g/mol. Its IUPAC name is 2,3-dihydro-1,4-benzodioxin-6-yl-[(3R)-3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name2,3-dihydro-1,4-benzodioxin-6-yl-[(3R)-3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]methanone
PubChem CID97138469
Molecular FormulaC18H25NO5
Molecular Weight335.40 g/mol
Exact Mass335.17
IUPAC Name2,3-dihydro-1,4-benzodioxin-6-yl-[(3R)-3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]methanone
SMILESCOCC[C@]1(CO)CCCN(C(=O)c2ccc3c(c2)OCCO3)C1
InChIInChI=1S/C18H25NO5/c1-22-8-6-18(13-20)5-2-7-19(12-18)17(21)14-3-4-15-16(11-14)24-10-9-23-15/h3-4,11,20H,2,5-10,12-13H2,1H3/t18-/m1/s1
InChIKeyQBSYJNDLCKXXBO-GOSISDBHSA-N
XLogP1.71
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2,3-dihydro-1,4-benzodioxin-6-yl-[3-(hydroxymethyl)-3-(2-phenoxyethyl)piperidin-1-yl]methanone
CID 45236488
(3-fluoro-4-methoxyphenyl)-[(3R)-3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]methanone
CID 97125477
[(3S)-3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]-(2-methoxy-4-pyridinyl)methanone
CID 97149586
[(3S)-3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]-(3-methyl-1,2-oxazol-5-yl)methanone
CID 97149583
(5-chloro-2-methoxyphenyl)-[(3S)-3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]methanone
CID 97142593
(2,6-dimethylpyrimidin-4-yl)-[(3R)-3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]methanone
CID 97138865
2,3-dihydro-1,4-benzodioxin-6-yl(piperidin-1-yl)methanone
CID 2890
[3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]-[6-(hydroxymethyl)-2-pyridinyl]methanone
CID 72925090
(5-chlorofuran-2-yl)-[(3R)-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]methanone
CID 97150459
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone
CID 120810267
3,4-dihydro-2H-1,5-benzodioxepin-7-yl-[4-(2-methoxyethyl)-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone
CID 133142534
1-[4-(1,3-benzodioxole-5-carbonyl)-1,4-diazepan-1-yl]-2-methoxyethanone
CID 108547998

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1,4-benzodioxin-6-yl-[(3R)-3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]methanone?
The IUPAC name of 2,3-dihydro-1,4-benzodioxin-6-yl-[(3R)-3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]methanone (CID 97138469) is 2,3-dihydro-1,4-benzodioxin-6-yl-[(3R)-3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]methanone.
What is the SMILES notation for 2,3-dihydro-1,4-benzodioxin-6-yl-[(3R)-3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]methanone?
The canonical SMILES for 2,3-dihydro-1,4-benzodioxin-6-yl-[(3R)-3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]methanone is COCC[C@]1(CO)CCCN(C(=O)c2ccc3c(c2)OCCO3)C1.
What is the InChIKey of 2,3-dihydro-1,4-benzodioxin-6-yl-[(3R)-3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]methanone?
The InChIKey is QBSYJNDLCKXXBO-GOSISDBHSA-N. The full InChI is InChI=1S/C18H25NO5/c1-22-8-6-18(13-20)5-2-7-19(12-18)17(21)14-3-4-15-16(11-14)24-10-9-23-15/h3-4,11,20H,2,5-10,12-13H2,1H3/t18-/m1/s1.
What are the key properties of 2,3-dihydro-1,4-benzodioxin-6-yl-[(3R)-3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]methanone?
2,3-dihydro-1,4-benzodioxin-6-yl-[(3R)-3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]methanone has a molecular weight of 335.40 g/mol, XLogP of 1.71, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1,4-benzodioxin-6-yl-[(3R)-3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 97138469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).