2-(1,3-benzodioxol-5-yl)-1-[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]ethanone

C16H22N2O4 — CID 56884508

IUPAC2-(1,3-benzodioxol-5-yl)-1-[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]ethanone
SMILESCN(C)CC1(O)CCN(C(=O)Cc2ccc3c(c2)OCO3)C1
InChIInChI=1S/C16H22N2O4/c1-17(2)9-16(20)5-6-18(10-16)15(19)8-12-3-4-13-14(7-12)22-11-21-13/h3-4,7,20H,5-6,8-11H2,1-2H3
InChIKeyNPKHCZMLXMXWIL-UHFFFAOYSA-N
MW306.36 g/mol
LogP0.48
Rot. Bonds4

About 2-(1,3-benzodioxol-5-yl)-1-[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]ethanone

2-(1,3-benzodioxol-5-yl)-1-[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]ethanone (PubChem CID 56884508) has the molecular formula C16H22N2O4 and a molecular weight of 306.36 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-1-[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-1-[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]ethanone
PubChem CID56884508
Molecular FormulaC16H22N2O4
Molecular Weight306.36 g/mol
Exact Mass306.16
IUPAC Name2-(1,3-benzodioxol-5-yl)-1-[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]ethanone
SMILESCN(C)CC1(O)CCN(C(=O)Cc2ccc3c(c2)OCO3)C1
InChIInChI=1S/C16H22N2O4/c1-17(2)9-16(20)5-6-18(10-16)15(19)8-12-3-4-13-14(7-12)22-11-21-13/h3-4,7,20H,5-6,8-11H2,1-2H3
InChIKeyNPKHCZMLXMXWIL-UHFFFAOYSA-N
XLogP0.48
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1,3-benzodioxol-5-yl)-1-[(4S)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]ethanone
CID 95729712
1-[(3R)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-2-naphthalen-2-ylethanone
CID 124983809
2-[1-[2-(1,3-benzodioxol-5-yl)acetyl]-4-hydroxypiperidin-4-yl]acetate
CID 21300891
2-(3,4-dichlorophenyl)-1-[3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl]ethanone
CID 56911883
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone;hydrochloride
CID 120806812
2-(1,3-benzodioxol-5-yl)-1-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]ethanone
CID 70784574
2-(1,3-benzodioxol-5-yl)-1-[4-(methoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decan-8-yl]ethanone
CID 131658692
2-(1,3-benzodioxol-5-yl)-1-[(3S,5S)-3-methoxy-1-oxa-7-azaspiro[4.4]nonan-7-yl]ethanone
CID 97419807
1-[2-(1,3-benzodioxol-5-yl)acetyl]piperidin-4-one
CID 82132978
1-[4-[2-(1,3-benzodioxol-5-yl)acetyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 110801526
4-[2-(1,3-benzodioxol-5-yl)acetyl]-N,N-dimethylpiperazine-1-sulfonamide
CID 110805106
8-[2-(1,3-benzodioxol-5-yl)acetyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 72863629

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-1-[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-1-[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]ethanone (CID 56884508) is 2-(1,3-benzodioxol-5-yl)-1-[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-1-[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-1-[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]ethanone is CN(C)CC1(O)CCN(C(=O)Cc2ccc3c(c2)OCO3)C1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-1-[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]ethanone?
The InChIKey is NPKHCZMLXMXWIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O4/c1-17(2)9-16(20)5-6-18(10-16)15(19)8-12-3-4-13-14(7-12)22-11-21-13/h3-4,7,20H,5-6,8-11H2,1-2H3.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-1-[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]ethanone?
2-(1,3-benzodioxol-5-yl)-1-[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]ethanone has a molecular weight of 306.36 g/mol, XLogP of 0.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-1-[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]ethanone is sourced from PubChem (CID 56884508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).