1-(1,3-benzodioxol-5-yl)-2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]ethanone

C15H19NO4 — CID 102782490

IUPAC1-(1,3-benzodioxol-5-yl)-2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]ethanone
SMILESCC1CCN(CC(=O)c2ccc3c(c2)OCO3)C1CO
InChIInChI=1S/C15H19NO4/c1-10-4-5-16(12(10)8-17)7-13(18)11-2-3-14-15(6-11)20-9-19-14/h2-3,6,10,12,17H,4-5,7-9H2,1H3
InChIKeyZFCFNCWWKSMUJM-UHFFFAOYSA-N
MW277.32 g/mol
LogP1.30
Rot. Bonds4

About 1-(1,3-benzodioxol-5-yl)-2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]ethanone

1-(1,3-benzodioxol-5-yl)-2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]ethanone (PubChem CID 102782490) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]ethanone
PubChem CID102782490
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Name1-(1,3-benzodioxol-5-yl)-2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]ethanone
SMILESCC1CCN(CC(=O)c2ccc3c(c2)OCO3)C1CO
InChIInChI=1S/C15H19NO4/c1-10-4-5-16(12(10)8-17)7-13(18)11-2-3-14-15(6-11)20-9-19-14/h2-3,6,10,12,17H,4-5,7-9H2,1H3
InChIKeyZFCFNCWWKSMUJM-UHFFFAOYSA-N
XLogP1.30
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1,3-benzodioxol-5-yl)-2-(2,4-dimethylpiperidin-1-yl)ethanone
CID 62331814
1-(3,4-dihydroxyphenyl)-2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]ethanone
CID 102782568
tert-butyl N-[1-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]piperidin-4-yl]carbamate
CID 56771200
ethyl 4-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]piperazine-1-carboxylate
CID 110368868
2-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-1-(1,3-benzodioxol-5-yl)ethanone
CID 110368863
3-bromo-4-[[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methyl]benzoic acid
CID 102782191
1-(1,3-benzodioxol-5-yl)-2-(3-methylcyclohexyl)oxyethanone
CID 43800920
4-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]piperazine-1-carbaldehyde
CID 94285024
1,3-benzodioxol-5-yl-[4-(ethylaminomethyl)piperidin-1-yl]methanone
CID 80546008
1-(1,3-benzodioxol-5-yl)-2-(3,3,4-trimethylpiperazin-1-yl)ethanone
CID 63635151
1-(1,3-benzodioxol-5-yl)-2-(cyclopropylamino)ethanone
CID 82114127
1-(1,3-benzodioxol-5-yl)-2-pyrazol-1-ylethanone
CID 43798084

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]ethanone?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]ethanone (CID 102782490) is 1-(1,3-benzodioxol-5-yl)-2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]ethanone.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]ethanone?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]ethanone is CC1CCN(CC(=O)c2ccc3c(c2)OCO3)C1CO.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]ethanone?
The InChIKey is ZFCFNCWWKSMUJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4/c1-10-4-5-16(12(10)8-17)7-13(18)11-2-3-14-15(6-11)20-9-19-14/h2-3,6,10,12,17H,4-5,7-9H2,1H3.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]ethanone?
1-(1,3-benzodioxol-5-yl)-2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]ethanone has a molecular weight of 277.32 g/mol, XLogP of 1.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]ethanone is sourced from PubChem (CID 102782490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).